3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid

C10H17NO3S — CID 16775068

IUPAC3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid
SMILESCC1CC1C(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C10H17NO3S/c1-5-4-6(5)8(12)11-7(9(13)14)10(2,3)15/h5-7,15H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHVPSQAHAXMWSHG-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.92
Rot. Bonds4

About 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid

3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid (PubChem CID 16775068) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid
PubChem CID16775068
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid
SMILESCC1CC1C(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C10H17NO3S/c1-5-4-6(5)8(12)11-7(9(13)14)10(2,3)15/h5-7,15H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHVPSQAHAXMWSHG-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16776269
(2S)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 61131550
2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16775212
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
trans-(1R,2R)-N-(3-hydroxy-3-methylbutan-2-yl)-2-methylcyclopropane-1-carboxamide
CID 130725617
3,3-dimethyl-2-[(4-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 63714654
(2S,3R)-3-hydroxy-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]butanoic acid
CID 93098157
(2R)-3-hydroxy-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 80747756
(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 138574275
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylcyclopropane-1-carboxamide
CID 106356177

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid (CID 16775068) is 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid is CC1CC1C(=O)NC(C(=O)O)C(C)(C)S.
What is the InChIKey of 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid?
The InChIKey is HVPSQAHAXMWSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-5-4-6(5)8(12)11-7(9(13)14)10(2,3)15/h5-7,15H,4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid?
3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid has a molecular weight of 231.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid is sourced from PubChem (CID 16775068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).