(S)-3-(4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

C₂₉H₃₀N₂O₆CAS 114346-31-5502.57 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₂₉H₃₀N₂O₆
Molar mass: 502.57 g/mol
Exact mass: 502.2104 Da
logP: 5.57Crippen estimate
Polar surface area: 114.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

114346-31-5

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChIKey

ZKSJJSOHPQQZHC-VWLOTQADSA-N

InChI

InChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)31-25(26(32)33)16-18-12-14-19(15-13-18)30-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/t25-/m0/s1

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Names and synonyms

1 names

Boc-phe(4-nhfmoc)-oh

Work with (S)-3-(4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic 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.

Boc-D-phe(4-nhfmoc)-oh173054-11-0Enantiomer

Similar compounds

Fmoc-P-carboxy-phe(otbu)-oh183070-44-276 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanoic acid118488-18-974 % similar Fmoc-4-(2-(boc-amino)ethoxy)-L-phenylalanine1013883-02-772 % similar 4-[(Aminocarbonyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine324017-22-371 % similar Boc-asp(ofm)-oh117014-32-170 % similar Boc-dap(fmoc)-oh122235-70-570 % similar N-Fmoc-N'-boc-L-2,3-diaminopropionic acid162558-25-069 % similar Fmoc-D-dap(boc)-oh198544-42-269 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-D-lys(Z)-oh110990-07-3 Fmoc-D-phe(4-NHBoc)-OH214750-77-3

Elsewhere

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