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

C26H34N2O4S — CID 59746200

IUPAC(2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid
SMILESCCCCSC[C@H](NC(=O)N(Cc1ccccc1)C(=O)c1cccc(CC(C)C)c1)C(=O)O
InChIInChI=1S/C26H34N2O4S/c1-4-5-14-33-18-23(25(30)31)27-26(32)28(17-20-10-7-6-8-11-20)24(29)22-13-9-12-21(16-22)15-19(2)3/h6-13,16,19,23H,4-5,14-15,17-18H2,1-3H3,(H,27,32)(H,30,31)/t23-/m0/s1
InChIKeySXYFPBORCJFCPO-QHCPKHFHSA-N
MW470.64 g/mol
LogP5.22
Rot. Bonds12

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

(2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid (PubChem CID 59746200) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid
PubChem CID59746200
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name(2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid
SMILESCCCCSC[C@H](NC(=O)N(Cc1ccccc1)C(=O)c1cccc(CC(C)C)c1)C(=O)O
InChIInChI=1S/C26H34N2O4S/c1-4-5-14-33-18-23(25(30)31)27-26(32)28(17-20-10-7-6-8-11-20)24(29)22-13-9-12-21(16-22)15-19(2)3/h6-13,16,19,23H,4-5,14-15,17-18H2,1-3H3,(H,27,32)(H,30,31)/t23-/m0/s1
InChIKeySXYFPBORCJFCPO-QHCPKHFHSA-N
XLogP5.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid (CID 59746200) is (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid is CCCCSC[C@H](NC(=O)N(Cc1ccccc1)C(=O)c1cccc(CC(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?
The InChIKey is SXYFPBORCJFCPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-4-5-14-33-18-23(25(30)31)27-26(32)28(17-20-10-7-6-8-11-20)24(29)22-13-9-12-21(16-22)15-19(2)3/h6-13,16,19,23H,4-5,14-15,17-18H2,1-3H3,(H,27,32)(H,30,31)/t23-/m0/s1.
What are the key properties of (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid?
(2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid has a molecular weight of 470.64 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid is sourced from PubChem (CID 59746200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).