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

C27H32N2O4S — CID 59746208

IUPAC(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C27H32N2O4S/c1-4-16-29(27(33)28-24(26(31)32)19-34-17-15-20(2)3)25(30)23-12-8-11-22(18-23)14-13-21-9-6-5-7-10-21/h5-12,18,20,24H,4,15-17,19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeySEGIMPGSKGIMLJ-DEOSSOPVSA-N
MW480.63 g/mol
LogP4.88
Rot. Bonds10

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

(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 59746208) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID59746208
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C27H32N2O4S/c1-4-16-29(27(33)28-24(26(31)32)19-34-17-15-20(2)3)25(30)23-12-8-11-22(18-23)14-13-21-9-6-5-7-10-21/h5-12,18,20,24H,4,15-17,19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeySEGIMPGSKGIMLJ-DEOSSOPVSA-N
XLogP4.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746197
(2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid
CID 134267962
(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 59746219
(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746211
(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-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 59746208) is (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](CSCCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is SEGIMPGSKGIMLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-4-16-29(27(33)28-24(26(31)32)19-34-17-15-20(2)3)25(30)23-12-8-11-22(18-23)14-13-21-9-6-5-7-10-21/h5-12,18,20,24H,4,15-17,19H2,1-3H3,(H,28,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 480.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-methylbutylsulfanyl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).