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

C21H20BrN3O6S — CID 98126242

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

(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 98126242) has the molecular formula C21H20BrN3O6S and a molecular weight of 522.38 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 98126242
• Molecular Formula: C21H20BrN3O6S
• Molecular Weight: 522.38 g/mol
• Exact Mass: 521.03
• IUPAC Name: (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br)C(=O)O
• InChI: InChI=1S/C21H20BrN3O6S/c1-32-11-10-17(21(28)29)23-20(27)18(12-13-6-8-14(9-7-13)25(30)31)24-19(26)15-4-2-3-5-16(15)22/h2-9,12,17H,10-11H2,1H3,(H,23,27)(H,24,26)(H,28,29)/b18-12-/t17-/m0/s1
• InChIKey: LMIZDFHRCURYPM-KMTKGMGQSA-N
• XLogP: 3.45
• TPSA: 138.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 98126242) is (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br)C(=O)O.

What is the InChIKey of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is LMIZDFHRCURYPM-KMTKGMGQSA-N. The full InChI is InChI=1S/C21H20BrN3O6S/c1-32-11-10-17(21(28)29)23-20(27)18(12-13-6-8-14(9-7-13)25(30)31)24-19(26)15-4-2-3-5-16(15)22/h2-9,12,17H,10-11H2,1H3,(H,23,27)(H,24,26)(H,28,29)/b18-12-/t17-/m0/s1.

What are the key properties of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 522.38 g/mol, XLogP of 3.45, 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-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 98126242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).