(2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

C28H34N2O4S — CID 59746197

IUPAC(2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCC(CC)CC)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C28H34N2O4S/c1-4-17-30(28(34)29-25(27(32)33)20-35-19-21(5-2)6-3)26(31)24-14-10-13-23(18-24)16-15-22-11-8-7-9-12-22/h7-14,18,21,25H,4-6,17,19-20H2,1-3H3,(H,29,34)(H,32,33)/t25-/m0/s1
InChIKeyCCUNAVIIBJHYDU-VWLOTQADSA-N
MW494.66 g/mol
LogP5.27
Rot. Bonds11

About (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

(2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 59746197) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID59746197
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name(2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCC(CC)CC)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C28H34N2O4S/c1-4-17-30(28(34)29-25(27(32)33)20-35-19-21(5-2)6-3)26(31)24-14-10-13-23(18-24)16-15-22-11-8-7-9-12-22/h7-14,18,21,25H,4-6,17,19-20H2,1-3H3,(H,29,34)(H,32,33)/t25-/m0/s1
InChIKeyCCUNAVIIBJHYDU-VWLOTQADSA-N
XLogP5.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746189
(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746208
(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746211
(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-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 90860279
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 59746219
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
(2R)-3-benzylsulfanyl-2-[[[3-(carboxymethyl)-5-phenylbenzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746246
(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
N-[[(2R)-3-benzylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]-3-phenyl-N-propylbenzamide
CID 59746319
(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 59746197) is (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](CSCC(CC)CC)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is CCUNAVIIBJHYDU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-4-17-30(28(34)29-25(27(32)33)20-35-19-21(5-2)6-3)26(31)24-14-10-13-23(18-24)16-15-22-11-8-7-9-12-22/h7-14,18,21,25H,4-6,17,19-20H2,1-3H3,(H,29,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 494.66 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).