(2R)-2-(((Benzyloxy)carbonyl)amino)butanedioic acid

C₁₂H₁₃NO₆CAS 78663-07-7267.24 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₁₃NO₆
Molar mass: 267.24 g/mol
Exact mass: 267.0743 Da
logP: 0.84Crippen estimate
Polar surface area: 112.9 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

78663-07-7

SMILES

C1=CC=C(C=C1)COC(=O)N[C@H](CC(=O)O)C(=O)O

InChIKey

XYXYXSKSTZAEJW-SECBINFHSA-N

InChI

InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m1/s1

Weigh it out

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

Names and synonyms

1 names

N-Benzyloxycarbonyl-D-aspartic acid

Work with (2R)-2-(((Benzyloxy)carbonyl)amino)butanedioic 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.

Benzyloxycarbonyl-L-aspartic acid1152-61-0Enantiomer N-Carbobenzoxy-dl-aspartic acid4515-21-3Stereo not defined

Similar compounds

Z-D-Glu-oh63648-73-778 % similar Z-Asp-obzl4779-31-177 % similar Z-Dl-asparagine29880-22-676 % similar N-Cbz-D-serine6081-61-473 % similar CBZ-S-phenyl-L-cysteine82611-65-272 % similar (2S)-2-(((Benzyloxy)carbonyl)amino)-4-methoxy-4-oxobutanoic acid3160-47-271 % similar Z-Asp-ome4668-42-271 % similar Z-Asn(trt)-oh132388-57-969 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-1

Elsewhere

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