benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate

C28H31N3O5S — CID 165343510

About benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate

benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate (PubChem CID 165343510) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate
• PubChem CID: 165343510
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NSc1ccccc1[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H31N3O5S/c1-20(2)17-24(28(33)36-19-22-13-7-4-8-14-22)29-27(32)23(18-21-11-5-3-6-12-21)30-37-26-16-10-9-15-25(26)31(34)35/h3-16,20,23-24,30H,17-19H2,1-2H3,(H,29,32)/t23-,24-/m0/s1
• InChIKey: NNYBCLIQHPGDLJ-ZEQRLZLVSA-N
• XLogP: 5.08
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate?

The IUPAC name of benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate (CID 165343510) is benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate.

What is the SMILES notation for benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate?

The canonical SMILES for benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NSc1ccccc1[N+](=O)[O-])C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate?

The InChIKey is NNYBCLIQHPGDLJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20(2)17-24(28(33)36-19-22-13-7-4-8-14-22)29-27(32)23(18-21-11-5-3-6-12-21)30-37-26-16-10-9-15-25(26)31(34)35/h3-16,20,23-24,30H,17-19H2,1-2H3,(H,29,32)/t23-,24-/m0/s1.

What are the key properties of benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate?

benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate has a molecular weight of 521.64 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate is sourced from PubChem (CID 165343510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).