(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid

C13H21NO3 — CID 81451503

IUPAC(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1C2CCCC21)C(=O)O
InChIInChI=1S/C13H21NO3/c1-7(2)6-10(13(16)17)14-12(15)11-8-4-3-5-9(8)11/h7-11H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t8?,9?,10-,11?/m0/s1
InChIKeyAYHONBCDWICFKK-MWJCJQSMSA-N
MW239.31 g/mol
LogP1.65
Rot. Bonds5

About (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid

(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid (PubChem CID 81451503) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
PubChem CID81451503
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1C2CCCC21)C(=O)O
InChIInChI=1S/C13H21NO3/c1-7(2)6-10(13(16)17)14-12(15)11-8-4-3-5-9(8)11/h7-11H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t8?,9?,10-,11?/m0/s1
InChIKeyAYHONBCDWICFKK-MWJCJQSMSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2R)-4-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)pentanoic acid
CID 103804245
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid
CID 102892098
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid
CID 107822655
(2S)-4-methyl-2-[[(1R,2S)-2-methylcyclohexanecarbonyl]amino]pentanoic acid
CID 40965426
(2S)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 10538955
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
(2R)-2-[(2-cyclohexylcyclopropanecarbonyl)amino]-4-methylpentanoic acid
CID 119363265
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid (CID 81451503) is (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1C2CCCC21)C(=O)O.
What is the InChIKey of (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid?
The InChIKey is AYHONBCDWICFKK-MWJCJQSMSA-N. The full InChI is InChI=1S/C13H21NO3/c1-7(2)6-10(13(16)17)14-12(15)11-8-4-3-5-9(8)11/h7-11H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t8?,9?,10-,11?/m0/s1.
What are the key properties of (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid?
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 81451503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).