(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

C29H32N2O4S — CID 59746212

IUPAC(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCC(C)CCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32N2O4S/c1-21(2)17-18-31(27(32)25-15-13-24(14-16-25)23-11-7-4-8-12-23)29(35)30-26(28(33)34)20-36-19-22-9-5-3-6-10-22/h3-16,21,26H,17-20H2,1-2H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyGESYRSDNOUOQRI-SANMLTNESA-N
MW504.65 g/mol
LogP5.94
Rot. Bonds11

About (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 59746212) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID59746212
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCC(C)CCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32N2O4S/c1-21(2)17-18-31(27(32)25-15-13-24(14-16-25)23-11-7-4-8-12-23)29(35)30-26(28(33)34)20-36-19-22-9-5-3-6-10-22/h3-16,21,26H,17-20H2,1-2H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyGESYRSDNOUOQRI-SANMLTNESA-N
XLogP5.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
(2R)-3-benzylsulfanyl-2-[[[3-(carboxymethyl)-5-phenylbenzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746246
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 90860279
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
CID 24967196
N-[[(2R)-3-benzylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]-3-phenyl-N-propylbenzamide
CID 59746319
(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746208
(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 59746219
(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
CID 158220765
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 59746212) is (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is CC(C)CCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is GESYRSDNOUOQRI-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-21(2)17-18-31(27(32)25-15-13-24(14-16-25)23-11-7-4-8-12-23)29(35)30-26(28(33)34)20-36-19-22-9-5-3-6-10-22/h3-16,21,26H,17-20H2,1-2H3,(H,30,35)(H,33,34)/t26-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 504.65 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).