(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid

C21H22N2O5 — CID 69350044

IUPAC(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C1CCCCC1)c1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O5/c24-20(22-19(21(25)26)15-9-5-2-6-10-15)17-12-11-16(13-18(17)23(27)28)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15,19H,2,5-6,9-10H2,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyXMBRYIRWEJQPEO-IBGZPJMESA-N
MW382.42 g/mol
LogP4.03
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid

(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid (PubChem CID 69350044) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid
PubChem CID69350044
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C1CCCCC1)c1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O5/c24-20(22-19(21(25)26)15-9-5-2-6-10-15)17-12-11-16(13-18(17)23(27)28)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15,19H,2,5-6,9-10H2,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyXMBRYIRWEJQPEO-IBGZPJMESA-N
XLogP4.03
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999
tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate
CID 57462383
(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
CID 166063088
2-[(5-bromo-2-hydroxybenzoyl)amino]-2-cyclohexylacetic acid
CID 107729315
2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
CID 63500765
2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid
CID 63077083
[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate
CID 118054120
2-[(5-amino-2-bromobenzoyl)amino]-2-cyclohexylacetic acid
CID 115297243
2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296985
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-2-nitrobenzamide
CID 51951449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid (CID 69350044) is (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid is O=C(N[C@H](C(=O)O)C1CCCCC1)c1ccc(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid?
The InChIKey is XMBRYIRWEJQPEO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O5/c24-20(22-19(21(25)26)15-9-5-2-6-10-15)17-12-11-16(13-18(17)23(27)28)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15,19H,2,5-6,9-10H2,(H,22,24)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid?
(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid is sourced from PubChem (CID 69350044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).