(2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid

C13H22N2O5 — CID 107824762

IUPAC(2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCC1(C)C2OCCC2C1(N)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-12(2)9-7(4-6-20-9)13(12,14)11(19)15-8(3-5-16)10(17)18/h7-9,16H,3-6,14H2,1-2H3,(H,15,19)(H,17,18)/t7?,8-,9?,13?/m0/s1
InChIKeyNRPDJVYTUMOIOM-WDZMETOFSA-N
MW286.33 g/mol
LogP-0.92
Rot. Bonds5

About (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 107824762) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID107824762
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCC1(C)C2OCCC2C1(N)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-12(2)9-7(4-6-20-9)13(12,14)11(19)15-8(3-5-16)10(17)18/h7-9,16H,3-6,14H2,1-2H3,(H,15,19)(H,17,18)/t7?,8-,9?,13?/m0/s1
InChIKeyNRPDJVYTUMOIOM-WDZMETOFSA-N
XLogP-0.92
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

(2R)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid
CID 104985262
2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoic acid
CID 114945681
7-amino-N-(1-hydroxypentan-3-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946739
6-amino-7,7-dimethyl-N-(6-methylheptan-2-yl)-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945758
7-amino-N-(2-ethyl-4-hydroxybutyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946388
6-amino-N-(5-hydroxy-4-methylpentyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 106161204
3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 114946454
6-amino-N-tert-butyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945014
6-amino-7,7-dimethyl-N-[1-(oxolan-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946905
6-amino-N-(cyanomethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945766
4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid
CID 114945668
6-amino-N-(2-cyclobutylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid (CID 107824762) is (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid is CC1(C)C2OCCC2C1(N)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is NRPDJVYTUMOIOM-WDZMETOFSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-12(2)9-7(4-6-20-9)13(12,14)11(19)15-8(3-5-16)10(17)18/h7-9,16H,3-6,14H2,1-2H3,(H,15,19)(H,17,18)/t7?,8-,9?,13?/m0/s1.
What are the key properties of (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107824762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).