(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid

C12H21NO3 — CID 972243

IUPAC(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyXYLGNAIAXWHHNJ-JTQLQIEISA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid

(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid (PubChem CID 972243) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
PubChem CID972243
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyXYLGNAIAXWHHNJ-JTQLQIEISA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-3-methylbutanoyl]amino]propanoic acid
CID 54371595
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119136333
(2S)-3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62759763
3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62758810
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 43354069
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]butanoic acid
CID 84551294
2-[(2-cyclohexylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
CID 119170208
molecular hydrogen;N-propan-2-ylcyclohexanecarboxamide
CID 165395427
(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 63006443
(2R)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylbutanoic acid
CID 66009453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid (CID 972243) is (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid?
The InChIKey is XYLGNAIAXWHHNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 972243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).