(2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid

C8H15NO4S — CID 21120840

IUPAC(2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5?,6-/m0/s1
InChIKeyFBAHJDMPCMAQDG-GDVGLLTNSA-N
MW221.28 g/mol
LogP0.26
Rot. Bonds7

About (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid (PubChem CID 21120840) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid
PubChem CID21120840
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5?,6-/m0/s1
InChIKeyFBAHJDMPCMAQDG-GDVGLLTNSA-N
XLogP0.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid (CID 21120840) is (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is FBAHJDMPCMAQDG-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 21120840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).