2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid

C14H18ClNO3S — CID 65223556

IUPAC2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-2-5-10(14(18)19)8-16-13(17)9-20-12-7-4-3-6-11(12)15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyWYNRLMKYZAHQSZ-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.05
Rot. Bonds8

About 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid

2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid (PubChem CID 65223556) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
PubChem CID65223556
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-2-5-10(14(18)19)8-16-13(17)9-20-12-7-4-3-6-11(12)15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyWYNRLMKYZAHQSZ-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)sulfanyl-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725645
2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid
CID 65223064
2-(2-chlorophenyl)sulfanyl-N-(2,3-dihydroxypropyl)acetamide
CID 66176005
N-(2-aminoethyl)-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119383840
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
CID 65223654
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826
2-(2-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 112778862
2-(2-chlorophenyl)sulfanyl-N-(5-hydroxy-4-methylpentyl)acetamide
CID 103862035
2-(2-chlorophenyl)sulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 26554097
N-butan-2-yl-2-(2-chlorophenyl)sulfanylacetamide
CID 60624641
2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107642350

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid (CID 65223556) is 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)CSc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
The InChIKey is WYNRLMKYZAHQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-5-10(14(18)19)8-16-13(17)9-20-12-7-4-3-6-11(12)15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid has a molecular weight of 315.82 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 65223556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).