(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C14H25NO5 — CID 90058117

IUPAC(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)O[C@@H]1C[C@H]1CCCCO)C(=O)O
InChIInChI=1S/C14H25NO5/c1-14(2,3)11(12(17)18)15-13(19)20-10-8-9(10)6-4-5-7-16/h9-11,16H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t9-,10-,11-/m1/s1
InChIKeyXNOHOTWRRCLBEG-GMTAPVOTSA-N
MW287.36 g/mol
LogP1.76
Rot. Bonds7

About (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 90058117) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
PubChem CID90058117
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)O[C@@H]1C[C@H]1CCCCO)C(=O)O
InChIInChI=1S/C14H25NO5/c1-14(2,3)11(12(17)18)15-13(19)20-10-8-9(10)6-4-5-7-16/h9-11,16H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t9-,10-,11-/m1/s1
InChIKeyXNOHOTWRRCLBEG-GMTAPVOTSA-N
XLogP1.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-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-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 90058117) is (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)O[C@@H]1C[C@H]1CCCCO)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is XNOHOTWRRCLBEG-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H25NO5/c1-14(2,3)11(12(17)18)15-13(19)20-10-8-9(10)6-4-5-7-16/h9-11,16H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t9-,10-,11-/m1/s1.
What are the key properties of (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90058117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).