2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C25H20BrN3O6 — CID 6521134

IUPAC2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C25H20BrN3O6/c26-19-10-5-9-18(15-19)23(30)27-21(14-17-8-4-11-20(12-17)29(34)35)24(31)28-22(25(32)33)13-16-6-2-1-3-7-16/h1-12,14-15,22H,13H2,(H,27,30)(H,28,31)(H,32,33)/b21-14-
InChIKeyLHUZZSXVVCBPQW-STZFKDTASA-N
MW538.35 g/mol
LogP3.94
Rot. Bonds9

About 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 6521134) has the molecular formula C25H20BrN3O6 and a molecular weight of 538.35 g/mol. Its IUPAC name is 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID6521134
Molecular FormulaC25H20BrN3O6
Molecular Weight538.35 g/mol
Exact Mass537.05
IUPAC Name2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C25H20BrN3O6/c26-19-10-5-9-18(15-19)23(30)27-21(14-17-8-4-11-20(12-17)29(34)35)24(31)28-22(25(32)33)13-16-6-2-1-3-7-16/h1-12,14-15,22H,13H2,(H,27,30)(H,28,31)(H,32,33)/b21-14-
InChIKeyLHUZZSXVVCBPQW-STZFKDTASA-N
XLogP3.94
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 53.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 6521134) is 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LHUZZSXVVCBPQW-STZFKDTASA-N. The full InChI is InChI=1S/C25H20BrN3O6/c26-19-10-5-9-18(15-19)23(30)27-21(14-17-8-4-11-20(12-17)29(34)35)24(31)28-22(25(32)33)13-16-6-2-1-3-7-16/h1-12,14-15,22H,13H2,(H,27,30)(H,28,31)(H,32,33)/b21-14-.
What are the key properties of 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 538.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 6521134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).