(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

C26H22N3O6- — CID 2187300

IUPAC(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C26H23N3O6/c1-17-10-12-20(13-11-17)24(30)27-22(16-19-8-5-9-21(14-19)29(34)35)25(31)28-23(26(32)33)15-18-6-3-2-4-7-18/h2-14,16,23H,15H2,1H3,(H,27,30)(H,28,31)(H,32,33)/p-1/b22-16+/t23-/m0/s1
InChIKeyMLBGWRPXELESLA-GTRUEHEQSA-M
MW472.48 g/mol
LogP2.15
Rot. Bonds9

About (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 2187300) has the molecular formula C26H22N3O6- and a molecular weight of 472.48 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID2187300
Molecular FormulaC26H22N3O6-
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Name(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C26H23N3O6/c1-17-10-12-20(13-11-17)24(30)27-22(16-19-8-5-9-21(14-19)29(34)35)25(31)28-23(26(32)33)15-18-6-3-2-4-7-18/h2-14,16,23H,15H2,1H3,(H,27,30)(H,28,31)(H,32,33)/p-1/b22-16+/t23-/m0/s1
InChIKeyMLBGWRPXELESLA-GTRUEHEQSA-M
XLogP2.15
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
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

SB 328437
CID 10474776
Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-methyl-5-nitro-benzoylamino)-phenyl]-propionic acid
CID 10256855
N-(2-[(3-bromobenzoyl)amino]-3-{3-nitrophenyl}acryloyl)phenylalanine
CID 6521134
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid ethyl ester
CID 9800669
n,n-Diethyl-4-(3-nitrophenyl-piperidin-4-ylidene-methyl)-benzamide
CID 10572649
3-nitro-N-[2-({3-nitro-4-methylbenzoyl}amino)-1-methylethyl]-4-methylbenzamide
CID 3665251
N-(3,5-Dinitrobenzoyl)phenylglycine
CID 126504
(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine
CID 607127
N-[(1S)-1-benzyl-2-(4-nitroanilino)-2-oxo-ethyl]benzamide
CID 7200312
(Z)-N-(3-(allylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl)benzamide
CID 2131134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 2187300) is (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is MLBGWRPXELESLA-GTRUEHEQSA-M. The full InChI is InChI=1S/C26H23N3O6/c1-17-10-12-20(13-11-17)24(30)27-22(16-19-8-5-9-21(14-19)29(34)35)25(31)28-23(26(32)33)15-18-6-3-2-4-7-18/h2-14,16,23H,15H2,1H3,(H,27,30)(H,28,31)(H,32,33)/p-1/b22-16+/t23-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 472.48 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 2187300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).