(S)-o-(((1-Phenylethyl)amino)carbonyl)benzoic acid

C₁₆H₁₅NO₃CAS 21752-36-3269.30 g/mol

Open in Covalent MOL file

Amide Carboxylic acid

Properties

Molecular formula: C₁₆H₁₅NO₃
Molar mass: 269.30 g/mol
Exact mass: 269.1052 Da
logP: 3.45Crippen estimate
Polar surface area: 69.9 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.4% of notifiers

Aggregated from 39 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

21752-36-3

SMILES

C[C@H](N=C(O)c1ccccc1C(=O)O)c1ccccc1

InChIKey

VCFKXWGKKDZMPO-NSHDSACASA-N

InChI

InChI=1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

Weigh it out

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

Names and synonyms

10 names

(-)-N-(α-Methylbenzyl)phthalic acid monoamide
Benzoic acid, 2-[[[(1S)-1-phenylethyl]amino]carbonyl]-
Phthalamic acid, N-(α-methylbenzyl)-, (S)-
Benzoic acid, 2-[[(1-phenylethyl)amino]carbonyl]-, (S)-
2-[[[(1S)-1-Phenylethyl]amino]carbonyl]benzoic acid
(-)-N-(1-Phenylethyl)phthalamic acid
(S)-(-)-N-(α-Methylbenzyl)phthalic acid monoamide
(S)-N-(1-Phenylethyl)phthalamic acid
(S)-2-((1-Phenylethyl)carbamoyl)benzoicacid
2-[[(1S)-1-Phenylethyl]carbamoyl]benzoic acid

Work with (S)-o-(((1-Phenylethyl)amino)carbonyl)benzoic 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

Similar compounds

Phthalanilic acid4727-29-156 % similar Phthalic acid88-99-350 % similar Ammonium phthalate523-24-046 % similar 1-Naphthylphthalamic acid132-66-146 % similar 2-Acetylbenzoic acid577-56-045 % similar 2-Benzoylbenzoic acid85-52-944 % similar Potassium phthalate29801-94-343 % similar Potassium hydrogen phthalate877-24-743 % similar

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

Same formula

L-4-Benzoylphenylalanine104504-45-2 Benzoyl-L-phenylalanine2566-22-5 N-Benzoyl-DL-phenylalanine2901-76-0 4-(2-Methylbenzoylamino)-2-methylbenzoic acid317374-08-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook