2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid

C14H18ClNO3S — CID 60832198

IUPAC2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-10(2)16(9-14(18)19)13(17)7-8-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyRCFMLRFYRDSSDF-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.14
Rot. Bonds7

About 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid

2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid (PubChem CID 60832198) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
PubChem CID60832198
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-10(2)16(9-14(18)19)13(17)7-8-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyRCFMLRFYRDSSDF-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 60828717
2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63071063
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
CID 60831942
3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60831415
methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
CID 60767024
3-(2-chlorophenyl)sulfanylpropanoate
CID 2380456
2-(2-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573647
2-[3-phenylpentanoyl(propan-2-yl)amino]acetic acid
CID 119198466
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-[3-(2-oxo-1-pyridinyl)propanoyl-propan-2-ylamino]acetic acid
CID 60832892

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid (CID 60832198) is 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCSc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid?
The InChIKey is RCFMLRFYRDSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-10(2)16(9-14(18)19)13(17)7-8-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid?
2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid has a molecular weight of 315.82 g/mol, XLogP of 3.14, 7 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-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60832198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).