3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid

C13H21NO3S — CID 120535285

IUPAC3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C1CCSCC1)C1CC1)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-9(13(16)17)8-14(11-2-3-11)12(15)10-4-6-18-7-5-10/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyBNPKOHIVNHLBHW-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.84
Rot. Bonds5

About 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid

3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 120535285) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid
PubChem CID120535285
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C1CCSCC1)C1CC1)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-9(13(16)17)8-14(11-2-3-11)12(15)10-4-6-18-7-5-10/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyBNPKOHIVNHLBHW-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic 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

2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
CID 110837236
(2R)-3-[cyclopropyl-[(3R)-oxolane-3-carbonyl]amino]-2-methylpropanoic acid
CID 124694297
3-[cyclopropyl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323712
(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 95539140
3-[cyclopropyl(methyl)amino]-2-methylpropanoic acid
CID 43538764
(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
CID 124690858
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
3-[butan-2-yl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid
CID 82324204
3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid
CID 82324207
3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 120535256
3-[carboxymethyl(cyclopropyl)amino]-2-methylpropanoic acid
CID 82327511
N-(2-bromoethyl)-N-cyclopropylthiolane-3-carboxamide
CID 80677843

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid (CID 120535285) is 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid is CC(CN(C(=O)C1CCSCC1)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is BNPKOHIVNHLBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(13(16)17)8-14(11-2-3-11)12(15)10-4-6-18-7-5-10/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 271.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 120535285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).