3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid

C14H18ClNO3S — CID 60831942

IUPAC3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-10(2)16(8-7-14(18)19)13(17)9-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyJKNFNWQORIMYFU-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.14
Rot. Bonds7

About 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid

3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60831942) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
PubChem CID60831942
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-10(2)16(8-7-14(18)19)13(17)9-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyJKNFNWQORIMYFU-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-(2-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573647
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
CID 60832198
3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60831415
3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831754
2-(2-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)-N-methylacetamide
CID 60652550
4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60825695
3-(N-[2-(2-chlorophenyl)sulfanylacetyl]anilino)propanamide
CID 27312033
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60830242
2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 60828717
3-[(2-hydroxy-2-phenylacetyl)-propan-2-ylamino]propanoic acid
CID 60832767

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid (CID 60831942) is 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CSc1ccccc1Cl.
What is the InChIKey of 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is JKNFNWQORIMYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-10(2)16(8-7-14(18)19)13(17)9-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic 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 3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).