(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid

C₂₈H₂₃NO₄CAS 96402-49-2437.50 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₂₈H₂₃NO₄
Molar mass: 437.50 g/mol
Exact mass: 437.1627 Da
logP: 5.58Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

96402-49-2

SMILES

O=C(O)[C@H](Cc1cccc2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21

InChIKey

ORWNVJDLEMVDLV-SANMLTNESA-N

InChI

InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

1-Naphthalenepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)-
1-Naphthalenepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)-
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3-(naphthalen-1-yl)propanoic acid

Work with (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid138774-93-3Enantiomer

Similar compounds

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-fluoro-L-phenylalanine205526-26-775 % similar Fmoc-2-methyl-D-phenylalanine352351-63-475 % similar (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid177966-60-872 % similar (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid177966-61-972 % similar Fmoc-L-tryptophan35737-15-672 % similar Fmoc-L-phenylalanine35661-40-672 % similar Fmoc-4-cyano-D-phenylalanine205526-34-767 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-([1,1'-biphenyl]-4-yl)propanoic acid205526-38-167 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-2-nal-oh112883-43-9 Fmoc-3-(2-naphthyl)-D-alanine138774-94-4

Elsewhere

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