(3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid

C8H16N2O4S — CID 167279552

IUPAC(3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid
SMILESCC(C(=O)O)[C@@H](C(N)S)N(C)C(=O)CO
InChIInChI=1S/C8H16N2O4S/c1-4(8(13)14)6(7(9)15)10(2)5(12)3-11/h4,6-7,11,15H,3,9H2,1-2H3,(H,13,14)/t4?,6-,7?/m0/s1
InChIKeyIHSAYUNUFTWQQG-FSTBSXBUSA-N
MW236.29 g/mol
LogP-1.26
Rot. Bonds5

About (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid

(3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid (PubChem CID 167279552) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid
PubChem CID167279552
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid
SMILESCC(C(=O)O)[C@@H](C(N)S)N(C)C(=O)CO
InChIInChI=1S/C8H16N2O4S/c1-4(8(13)14)6(7(9)15)10(2)5(12)3-11/h4,6-7,11,15H,3,9H2,1-2H3,(H,13,14)/t4?,6-,7?/m0/s1
InChIKeyIHSAYUNUFTWQQG-FSTBSXBUSA-N
XLogP-1.26
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-amino-3-sulfanylbutanoic acid
CID 118648902
3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid
CID 175073944
2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
N-(2,5-dimethylhexan-3-yl)-2-hydroxy-N-methylacetamide
CID 140596514
2-[carbamoyl-(2-hydroxyacetyl)amino]propanoic acid
CID 174602823
tris(2-aminopropanoic acid);cobalt
CID 50909705
2-amino-3-methylbutanedioic acid
CID 852
(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid
CID 87319713
(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
CID 145294959
2-[[(2R)-2-aminopropanoyl]-methylamino]acetic acid;hydrochloride
CID 88764935
[2-aminopropanoyl(methyl)amino]methylboronic acid
CID 76529003
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid?
The IUPAC name of (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid (CID 167279552) is (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid is CC(C(=O)O)[C@@H](C(N)S)N(C)C(=O)CO.
What is the InChIKey of (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid?
The InChIKey is IHSAYUNUFTWQQG-FSTBSXBUSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-4(8(13)14)6(7(9)15)10(2)5(12)3-11/h4,6-7,11,15H,3,9H2,1-2H3,(H,13,14)/t4?,6-,7?/m0/s1.
What are the key properties of (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid?
(3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid has a molecular weight of 236.29 g/mol, XLogP of -1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid is sourced from PubChem (CID 167279552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).