(2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid

C27H36N2O4S — CID 59746243

About (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid

(2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid (PubChem CID 59746243) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid
• PubChem CID: 59746243
• Molecular Formula: C27H36N2O4S
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.24
• IUPAC Name: (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid
• SMILES: CCCCSC[C@H](NC(=O)N(Cc1ccccc1)C(=O)c1cccc(CCC(C)C)c1)C(=O)O
• InChI: InChI=1S/C27H36N2O4S/c1-4-5-16-34-19-24(26(31)32)28-27(33)29(18-22-10-7-6-8-11-22)25(30)23-13-9-12-21(17-23)15-14-20(2)3/h6-13,17,20,24H,4-5,14-16,18-19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1
• InChIKey: CDRMVKACDJEWOX-DEOSSOPVSA-N
• XLogP: 5.61
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid (CID 59746243) is (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid is CCCCSC[C@H](NC(=O)N(Cc1ccccc1)C(=O)c1cccc(CCC(C)C)c1)C(=O)O.

What is the InChIKey of (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?

The InChIKey is CDRMVKACDJEWOX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-4-5-16-34-19-24(26(31)32)28-27(33)29(18-22-10-7-6-8-11-22)25(30)23-13-9-12-21(17-23)15-14-20(2)3/h6-13,17,20,24H,4-5,14-16,18-19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1.

What are the key properties of (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?

(2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid has a molecular weight of 484.66 g/mol, XLogP of 5.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid is sourced from PubChem (CID 59746243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).