chempirical

Benzoic acid, 5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitro-, monoammonium salt, (S)-

C12H16N4O7CAS 63699-78-5328.28 g/mol

Open in Covalent MOL file
NH3NH2OHNN+OO−OOHOOH
Carboxylic acidNitroPrimary amine

Properties

Molecular formula
C12H16N4O7
Molar mass
328.28 g/mol
Exact mass
328.1019 Da
logP
1.24Crippen estimate
Polar surface area
211.3 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
63699-78-5
SMILES
N.N[C@@H](CCC(O)=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)C(=O)O
InChIKey
GFABNNMTRVBLPZ-QRPNPIFTSA-N
InChI
InChI=1S/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3/t8-;/m0./s1

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Work with Benzoic acid, 5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitro-, monoammonium salt, (S)-

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

Similar compounds

N-2-Naphthalenyl-L-glutamine14525-44-152 % similar 5-Acetamido-2-nitrobenzoic acid4368-83-652 % similar 5-Amino-2-nitrobenzoic acid13280-60-948 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-747 % similar 2,5-Dinitrobenzoic acid610-28-645 % similar 5-Chloro-2-nitrobenzoic acid2516-95-243 % similar 5-Methyl-2-nitrobenzoic acid3113-72-243 % similar 5-Fluoro-2-nitrobenzoic acid320-98-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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