4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid

C16H23NO3S — CID 22144169

IUPAC4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(C)(S)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-11(2)9-13(14(18)19)17-15(20)16(3,21)10-12-7-5-4-6-8-12/h4-8,11,13,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCRVWCNAQWYISRK-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.53
Rot. Bonds7

About 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid

4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid (PubChem CID 22144169) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid
PubChem CID22144169
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(C)(S)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-11(2)9-13(14(18)19)17-15(20)16(3,21)10-12-7-5-4-6-8-12/h4-8,11,13,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCRVWCNAQWYISRK-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 78991000
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
CID 80555300
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 78975690
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
(2R)-4-methyl-2-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pentanoic acid
CID 119363223
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid (CID 22144169) is 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid is CC(C)CC(NC(=O)C(C)(S)Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid?
The InChIKey is CRVWCNAQWYISRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)9-13(14(18)19)17-15(20)16(3,21)10-12-7-5-4-6-8-12/h4-8,11,13,21H,9-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid?
4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid is sourced from PubChem (CID 22144169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).