4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid

C15H20ClNO3S — CID 119203693

IUPAC4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(Sc1ccccc1Cl)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(21-12-7-5-4-6-11(12)16)14(20)17-15(2,3)9-8-13(18)19/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAGBWNJGMOBUTDP-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.58
Rot. Bonds7

About 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid

4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (PubChem CID 119203693) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
PubChem CID119203693
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(Sc1ccccc1Cl)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(21-12-7-5-4-6-11(12)16)14(20)17-15(2,3)9-8-13(18)19/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAGBWNJGMOBUTDP-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid
CID 119204564
2-(2-chlorophenyl)sulfanylpropanehydrazide
CID 61059907
4-[[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119357320
N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
CID 119498900
2-phenylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 133244491
4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 104984300
4-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119203778
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357738
4-methyl-4-(2-pyridin-3-ylpropanoylamino)pentanoic acid
CID 119357185
4-methyl-4-(2-phenoxybutanoylamino)pentanoic acid
CID 62042624
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
N-tert-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62028576

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (CID 119203693) is 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is CC(Sc1ccccc1Cl)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The InChIKey is AGBWNJGMOBUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-10(21-12-7-5-4-6-11(12)16)14(20)17-15(2,3)9-8-13(18)19/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119203693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).