2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid

C16H23NO2S2 — CID 151724625

IUPAC2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
SMILESCCCC(NC(=O)C(CSC)Cc1ccccc1)C(=O)S
InChIInChI=1S/C16H23NO2S2/c1-3-7-14(16(19)20)17-15(18)13(11-21-2)10-12-8-5-4-6-9-12/h4-6,8-9,13-14H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRJHTWZIQXAROPT-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.95
Rot. Bonds9

About 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid

2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid (PubChem CID 151724625) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid.

Molecular Properties

Compound Name2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
PubChem CID151724625
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Name2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
SMILESCCCC(NC(=O)C(CSC)Cc1ccccc1)C(=O)S
InChIInChI=1S/C16H23NO2S2/c1-3-7-14(16(19)20)17-15(18)13(11-21-2)10-12-8-5-4-6-9-12/h4-6,8-9,13-14H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRJHTWZIQXAROPT-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
3-benzylhexan-2-one
CID 12816361
(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 118137966
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylhydrazinyl)propan-2-yl]-2-propylpentanamide
CID 177380565
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide
CID 20540839
ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 10251085
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid?
The IUPAC name of 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid (CID 151724625) is 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid.
What is the SMILES notation for 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid?
The canonical SMILES for 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid is CCCC(NC(=O)C(CSC)Cc1ccccc1)C(=O)S.
What is the InChIKey of 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid?
The InChIKey is RJHTWZIQXAROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-3-7-14(16(19)20)17-15(18)13(11-21-2)10-12-8-5-4-6-9-12/h4-6,8-9,13-14H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid?
2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid has a molecular weight of 325.50 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid is sourced from PubChem (CID 151724625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).