(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid

C13H16ClNO4S — CID 9292207

IUPAC(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid
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)/t11-/m0/s1
InChIKeyYHZDYEWXFZFQCK-NSHDSACASA-N
MW317.79 g/mol
LogP1.77
Rot. Bonds8

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

(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid (PubChem CID 9292207) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid
PubChem CID9292207
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid
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)/t11-/m0/s1
InChIKeyYHZDYEWXFZFQCK-NSHDSACASA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid (CID 9292207) is (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid 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-hydroxypropanoic acid?
The InChIKey is YHZDYEWXFZFQCK-NSHDSACASA-N. 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)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid?
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid has a molecular weight of 317.79 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 9292207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).