(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate

C13H15ClNO4S- — CID 9292206

IUPAC(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate
SMILESO=C(CCCSc1ccc(Cl)cc1)N[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C13H16ClNO4S/c14-9-3-5-10(6-4-9)20-7-1-2-12(17)15-11(8-16)13(18)19/h3-6,11,16H,1-2,7-8H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1
InChIKeyYHZDYEWXFZFQCK-NSHDSACASA-M
MW316.79 g/mol
LogP0.44
Rot. Bonds8

About (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate

(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate (PubChem CID 9292206) has the molecular formula C13H15ClNO4S- and a molecular weight of 316.79 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate
PubChem CID9292206
Molecular FormulaC13H15ClNO4S-
Molecular Weight316.79 g/mol
Exact Mass316.04
IUPAC Name(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate
SMILESO=C(CCCSc1ccc(Cl)cc1)N[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C13H16ClNO4S/c14-9-3-5-10(6-4-9)20-7-1-2-12(17)15-11(8-16)13(18)19/h3-6,11,16H,1-2,7-8H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1
InChIKeyYHZDYEWXFZFQCK-NSHDSACASA-M
XLogP0.44
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate (CID 9292206) is (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate is O=C(CCCSc1ccc(Cl)cc1)N[C@@H](CO)C(=O)[O-].
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate?
The InChIKey is YHZDYEWXFZFQCK-NSHDSACASA-M. The full InChI is InChI=1S/C13H16ClNO4S/c14-9-3-5-10(6-4-9)20-7-1-2-12(17)15-11(8-16)13(18)19/h3-6,11,16H,1-2,7-8H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate?
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate has a molecular weight of 316.79 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate is sourced from PubChem (CID 9292206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).