2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid

C15H20ClNO3S — CID 63071063

IUPAC2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-11(2)9-17(10-15(19)20)14(18)7-8-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyDIGSPKNEXYZGEL-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.39
Rot. Bonds8

About 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid

2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 63071063) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
PubChem CID63071063
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-11(2)9-17(10-15(19)20)14(18)7-8-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyDIGSPKNEXYZGEL-UHFFFAOYSA-N
XLogP3.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63072580
2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
CID 60832198
2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 60828717
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
2-[3-(2-methylphenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 63064470
2-[2-methylpropyl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]acetic acid
CID 62033536
2-[2-methylpropyl(4-phenoxybutanoyl)amino]acetic acid
CID 62033173
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
3-(2-chlorophenyl)sulfanylpropanoate
CID 2380456
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
3-(2-bromophenyl)sulfanyl-N-(2-methoxyethyl)-N-(2-methylpropyl)propanamide
CID 55760574
2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid
CID 119193162

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid (CID 63071063) is 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)CCSc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is DIGSPKNEXYZGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-11(2)9-17(10-15(19)20)14(18)7-8-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid?
2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 329.85 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63071063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).