(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid

C27H36N2O4S — CID 59746219

IUPAC(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
SMILESCCCCSC[C@H](NC(=O)N(CCc1ccccc1)C(=O)c1cccc(CC(C)C)c1)C(=O)O
InChIInChI=1S/C27H36N2O4S/c1-4-5-16-34-19-24(26(31)32)28-27(33)29(15-14-21-10-7-6-8-11-21)25(30)23-13-9-12-22(18-23)17-20(2)3/h6-13,18,20,24H,4-5,14-17,19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeyUPHFWXZIVNBQKI-DEOSSOPVSA-N
MW484.66 g/mol
LogP5.27
Rot. Bonds13

About (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid

(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid (PubChem CID 59746219) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
PubChem CID59746219
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC Name(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
SMILESCCCCSC[C@H](NC(=O)N(CCc1ccccc1)C(=O)c1cccc(CC(C)C)c1)C(=O)O
InChIInChI=1S/C27H36N2O4S/c1-4-5-16-34-19-24(26(31)32)28-27(33)29(15-14-21-10-7-6-8-11-21)25(30)23-13-9-12-22(18-23)17-20(2)3/h6-13,18,20,24H,4-5,14-17,19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeyUPHFWXZIVNBQKI-DEOSSOPVSA-N
XLogP5.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 55.27
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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Related Compounds

(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746208
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 90860279
(2R)-3-(2-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746189
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(2R)-3-benzylsulfanyl-2-[[[3-(carboxymethyl)-5-phenylbenzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746246
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
1-[3-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383
(2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid
CID 134267962
(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-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267

Frequently Asked Questions

What is the IUPAC name of (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid (CID 59746219) is (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid is CCCCSC[C@H](NC(=O)N(CCc1ccccc1)C(=O)c1cccc(CC(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is UPHFWXZIVNBQKI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-4-5-16-34-19-24(26(31)32)28-27(33)29(15-14-21-10-7-6-8-11-21)25(30)23-13-9-12-22(18-23)17-20(2)3/h6-13,18,20,24H,4-5,14-17,19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid?
(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 484.66 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).