(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid

C10H21NO4S — CID 10562712

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
SMILESCC(C)[C@@H](CS(=O)(=O)O)NC(=O)C(C)(C)C
InChIInChI=1S/C10H21NO4S/c1-7(2)8(6-16(13,14)15)11-9(12)10(3,4)5/h7-8H,6H2,1-5H3,(H,11,12)(H,13,14,15)/t8-/m1/s1
InChIKeyFZNLFKIGJAMTIB-MRVPVSSYSA-N
MW251.35 g/mol
LogP1.06
Rot. Bonds4

About (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid

(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid (PubChem CID 10562712) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
PubChem CID10562712
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
SMILESCC(C)[C@@H](CS(=O)(=O)O)NC(=O)C(C)(C)C
InChIInChI=1S/C10H21NO4S/c1-7(2)8(6-16(13,14)15)11-9(12)10(3,4)5/h7-8H,6H2,1-5H3,(H,11,12)(H,13,14,15)/t8-/m1/s1
InChIKeyFZNLFKIGJAMTIB-MRVPVSSYSA-N
XLogP1.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic 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

N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2,2-dimethylpropanamide
CID 39086823
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
CID 134470772
N-[5-(2,2-dimethylpropanoylamino)-5-methylhexan-2-yl]-2,2-dimethylpropanamide
CID 146233535
N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide
CID 114305435
2,2-dimethyl-N-(1-methylsulfonylbutan-2-yl)propanamide
CID 166778273
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid
CID 15929428
(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid
CID 18694097
2-methyl-N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]-2-sulfanylpropanamide
CID 165173028
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2-methylpropanamide
CID 79249834
N-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 79252985
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-2-(methylamino)propanamide
CID 79250627
2,2-dimethyl-N-[(2S)-3-oxopentan-2-yl]propanamide
CID 126726603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid (CID 10562712) is (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid is CC(C)[C@@H](CS(=O)(=O)O)NC(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid?
The InChIKey is FZNLFKIGJAMTIB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-7(2)8(6-16(13,14)15)11-9(12)10(3,4)5/h7-8H,6H2,1-5H3,(H,11,12)(H,13,14,15)/t8-/m1/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid has a molecular weight of 251.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 10562712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).