(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid

C19H16BrN3O6 — CID 92848532

IUPAC(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-11(19(26)27)21-18(25)16(9-12-5-7-15(8-6-12)23(28)29)22-17(24)13-3-2-4-14(20)10-13/h2-11H,1H3,(H,21,25)(H,22,24)(H,26,27)/b16-9-/t11-/m0/s1
InChIKeyKOHWNCSOZLMIIW-RCEBRVLHSA-N
MW462.26 g/mol
LogP2.72
Rot. Bonds7

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

(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 92848532) has the molecular formula C19H16BrN3O6 and a molecular weight of 462.26 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID92848532
Molecular FormulaC19H16BrN3O6
Molecular Weight462.26 g/mol
Exact Mass461.02
IUPAC Name(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-11(19(26)27)21-18(25)16(9-12-5-7-15(8-6-12)23(28)29)22-17(24)13-3-2-4-14(20)10-13/h2-11H,1H3,(H,21,25)(H,22,24)(H,26,27)/b16-9-/t11-/m0/s1
InChIKeyKOHWNCSOZLMIIW-RCEBRVLHSA-N
XLogP2.72
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 46498685
(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 6961723
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 27543501
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
CID 40795952
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 2920718
2-hydroxypropyl (Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoate
CID 18552542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 92848532) is (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid is C[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is KOHWNCSOZLMIIW-RCEBRVLHSA-N. The full InChI is InChI=1S/C19H16BrN3O6/c1-11(19(26)27)21-18(25)16(9-12-5-7-15(8-6-12)23(28)29)22-17(24)13-3-2-4-14(20)10-13/h2-11H,1H3,(H,21,25)(H,22,24)(H,26,27)/b16-9-/t11-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 462.26 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 92848532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).