(2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid

C12H22N2O4 — CID 66250458

IUPAC(2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC1(C(=O)N[C@H](C(=O)O)C(C)(C)C)COCC1N
InChIInChI=1S/C12H22N2O4/c1-11(2,3)8(9(15)16)14-10(17)12(4)6-18-5-7(12)13/h7-8H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7?,8-,12?/m1/s1
InChIKeyFTSKKUVTYYIYSY-UWZOBUBJSA-N
MW258.32 g/mol
LogP-0.03
Rot. Bonds3

About (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 66250458) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID66250458
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC1(C(=O)N[C@H](C(=O)O)C(C)(C)C)COCC1N
InChIInChI=1S/C12H22N2O4/c1-11(2,3)8(9(15)16)14-10(17)12(4)6-18-5-7(12)13/h7-8H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7?,8-,12?/m1/s1
InChIKeyFTSKKUVTYYIYSY-UWZOBUBJSA-N
XLogP-0.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic 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-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 66250458) is (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid is CC1(C(=O)N[C@H](C(=O)O)C(C)(C)C)COCC1N.
What is the InChIKey of (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is FTSKKUVTYYIYSY-UWZOBUBJSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)8(9(15)16)14-10(17)12(4)6-18-5-7(12)13/h7-8H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7?,8-,12?/m1/s1.
What are the key properties of (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66250458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).