(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid

C13H22FNO3 — CID 122126117

IUPAC(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCCC(F)C1)C(=O)O
InChIInChI=1S/C13H22FNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h8-11H,3-7H2,1-2H3,(H,15,16)(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyCYGDMXQNLJTABJ-ILDUYXDCSA-N
MW259.32 g/mol
LogP2.13
Rot. Bonds5

About (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid (PubChem CID 122126117) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
PubChem CID122126117
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Name(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCCC(F)C1)C(=O)O
InChIInChI=1S/C13H22FNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h8-11H,3-7H2,1-2H3,(H,15,16)(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyCYGDMXQNLJTABJ-ILDUYXDCSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.13
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
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597
(2S)-4-methyl-2-[(2-methylpiperidine-4-carbonyl)amino]pentanoic acid
CID 106739654
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
CID 81451503
(2R)-4-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119364788
(2R)-2-[3-(cyclohexanecarbonylamino)butanoylamino]-4-methylpentanoic acid
CID 119363720
4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
CID 120516078
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
(2R)-2-[(2-cyclohexylcyclopropanecarbonyl)amino]-4-methylpentanoic acid
CID 119363265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid (CID 122126117) is (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1CCCC(F)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The InChIKey is CYGDMXQNLJTABJ-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h8-11H,3-7H2,1-2H3,(H,15,16)(H,17,18)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid has a molecular weight of 259.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122126117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).