(2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid

C9H17NO4S — CID 90773852

IUPAC(2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid
SMILESCCCSCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-2-5-15-6-8(12)10-7(3-4-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyUQXLZYGGSKKNKL-ZETCQYMHSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds8

About (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid (PubChem CID 90773852) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid
PubChem CID90773852
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid
SMILESCCCSCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-2-5-15-6-8(12)10-7(3-4-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyUQXLZYGGSKKNKL-ZETCQYMHSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
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)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid (CID 90773852) is (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid is CCCSCC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid?
The InChIKey is UQXLZYGGSKKNKL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-5-15-6-8(12)10-7(3-4-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2-propylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 90773852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).