3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid

C13H24N2O3 — CID 63044400

IUPAC3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-8(2)11(14)12(16)15-10-6-4-5-9(7-10)13(17)18/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9?,10?,11-/m0/s1
InChIKeyLIXVQUHRYXORIX-PMUOWJKOSA-N
MW256.35 g/mol
LogP1.12
Rot. Bonds5

About 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid

3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 63044400) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID63044400
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-8(2)11(14)12(16)15-10-6-4-5-9(7-10)13(17)18/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9?,10?,11-/m0/s1
InChIKeyLIXVQUHRYXORIX-PMUOWJKOSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclopentane-1-carboxylic acid
CID 64812508
2-amino-N-cyclopropyl-3-methylpentanamide
CID 24695258
3-[(2-amino-4-methylpentanoyl)amino]cyclohexane-1-carboxylic acid
CID 55147492
(2S,3S)-2-amino-3-methyl-N-(2-methylcyclopentyl)pentanamide
CID 63281460
(2S,3S)-2-amino-3-methyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentanamide
CID 61155302
3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 114873705
cis-(1R,3S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 106322997
cis-(1R,3S)-3-(2-aminobutanoylamino)cyclopentane-1-carboxylic acid
CID 106322701
3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63043134
(2S,3S)-2-amino-3-methyl-N-(thian-4-yl)pentanamide
CID 103833033
2-amino-3-methyl-N-(oxan-4-yl)pentanamide
CID 43610144
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
CID 63044385

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid (CID 63044400) is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LIXVQUHRYXORIX-PMUOWJKOSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-8(2)11(14)12(16)15-10-6-4-5-9(7-10)13(17)18/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9?,10?,11-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).