2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid

C16H23NO3S — CID 43618802

IUPAC2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)CCCSc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-3-11-16(2,15(19)20)17-14(18)10-7-12-21-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGKECLFDZILTEBX-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.32
Rot. Bonds9

About 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid

2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid (PubChem CID 43618802) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid
PubChem CID43618802
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)CCCSc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-3-11-16(2,15(19)20)17-14(18)10-7-12-21-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGKECLFDZILTEBX-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 61136612
(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 61136773
Methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate
CID 11173953
(2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid
CID 91158027
(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid
CID 91506706
cis-methyl (1R,2S)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842121
trans-methyl (1R,2R)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842123
2-(3-(Benzylthio)-3-methylbutanamido)-2-methylpropanoic acid
CID 129852465
[(1R,2R)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium
CID 134974393
[(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium
CID 134974589
2-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43091772
1-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
CID 43091969

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid?
The IUPAC name of 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid (CID 43618802) is 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid is CCCC(C)(NC(=O)CCCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid?
The InChIKey is GKECLFDZILTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-11-16(2,15(19)20)17-14(18)10-7-12-21-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid?
2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-phenylsulfanylbutanoylamino)pentanoic acid is sourced from PubChem (CID 43618802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).