(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid

C14H23NO5 — CID 90058118

IUPAC(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)O[C@@H]1C[C@H]1CCCC=O)C(=O)O
InChIInChI=1S/C14H23NO5/c1-14(2,3)11(12(17)18)15-13(19)20-10-8-9(10)6-4-5-7-16/h7,9-11H,4-6,8H2,1-3H3,(H,15,19)(H,17,18)/t9-,10-,11-/m1/s1
InChIKeyTWGBYMMVOJUSAR-GMTAPVOTSA-N
MW285.34 g/mol
LogP1.97
Rot. Bonds7

About (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid

(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid (PubChem CID 90058118) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid
PubChem CID90058118
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)O[C@@H]1C[C@H]1CCCC=O)C(=O)O
InChIInChI=1S/C14H23NO5/c1-14(2,3)11(12(17)18)15-13(19)20-10-8-9(10)6-4-5-7-16/h7,9-11H,4-6,8H2,1-3H3,(H,15,19)(H,17,18)/t9-,10-,11-/m1/s1
InChIKeyTWGBYMMVOJUSAR-GMTAPVOTSA-N
XLogP1.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid (CID 90058118) is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid is CC(C)(C)[C@H](NC(=O)O[C@@H]1C[C@H]1CCCC=O)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid?
The InChIKey is TWGBYMMVOJUSAR-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)11(12(17)18)15-13(19)20-10-8-9(10)6-4-5-7-16/h7,9-11H,4-6,8H2,1-3H3,(H,15,19)(H,17,18)/t9-,10-,11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid is sourced from PubChem (CID 90058118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).