2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

C14H17Cl2NO3S — CID 43238522

IUPAC2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-6-9(15)3-4-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFQTVIDBYAQNDSI-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.70
Rot. Bonds7

About 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (PubChem CID 43238522) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
PubChem CID43238522
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-6-9(15)3-4-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFQTVIDBYAQNDSI-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
2-(2,5-dichlorophenyl)sulfanyl-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103771516
2-(2,5-dichlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390208
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
2-(2,5-dichlorophenyl)sulfanyl-N-[(2S)-2-hydroxypropyl]acetamide
CID 83029637
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (CID 43238522) is 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The InChIKey is FQTVIDBYAQNDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-6-9(15)3-4-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid has a molecular weight of 350.27 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 43238522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).