(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C23H25N3O7 — CID 92848521

IUPAC(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C23H25N3O7/c1-14(2)12-20(23(29)30)25-22(28)19(13-15-4-8-17(9-5-15)26(31)32)24-21(27)16-6-10-18(33-3)11-7-16/h4-11,13-14,20H,12H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/b19-13-/t20-/m0/s1
InChIKeyTYTJSDJRYGGGJF-DTBYZMGXSA-N
MW455.47 g/mol
LogP2.99
Rot. Bonds10

About (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 92848521) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID92848521
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C23H25N3O7/c1-14(2)12-20(23(29)30)25-22(28)19(13-15-4-8-17(9-5-15)26(31)32)24-21(27)16-6-10-18(33-3)11-7-16/h4-11,13-14,20H,12H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/b19-13-/t20-/m0/s1
InChIKeyTYTJSDJRYGGGJF-DTBYZMGXSA-N
XLogP2.99
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2279846
(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7493686
(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360930
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2145911
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 92848521) is (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is TYTJSDJRYGGGJF-DTBYZMGXSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-14(2)12-20(23(29)30)25-22(28)19(13-15-4-8-17(9-5-15)26(31)32)24-21(27)16-6-10-18(33-3)11-7-16/h4-11,13-14,20H,12H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/b19-13-/t20-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 455.47 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 92848521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).