4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid

C13H24N2O3 — CID 43473587

IUPAC4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid
SMILESCC1CCCCC1NC(=O)CNCCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-10-5-2-3-6-11(10)15-12(16)9-14-8-4-7-13(17)18/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQXOGXVSRWSATBD-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.14
Rot. Bonds7

About 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid

4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid (PubChem CID 43473587) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid
PubChem CID43473587
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid
SMILESCC1CCCCC1NC(=O)CNCCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-10-5-2-3-6-11(10)15-12(16)9-14-8-4-7-13(17)18/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQXOGXVSRWSATBD-UHFFFAOYSA-N
XLogP1.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]acetic acid
CID 43465971
ethyl 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoate
CID 60661333
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]butanoic acid
CID 43473310
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
2-(cyclopropylmethylamino)-N-(2-methylcyclopentyl)acetamide
CID 63281463
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
N-(2-methylcyclohexyl)butanamide
CID 47005567
5-[(2-methylcyclopentyl)amino]pentanoic acid
CID 103251309
5,5-dimethyl-N-[(1R,2S)-2-methylcyclohexyl]hexanamide
CID 99804163
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoic acid
CID 43466674
2-[[2-(propylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 64813097
3-(carbamoylamino)-N-(2-methylcyclohexyl)propanamide
CID 47116548

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid (CID 43473587) is 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid is CC1CCCCC1NC(=O)CNCCCC(=O)O.
What is the InChIKey of 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is QXOGXVSRWSATBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10-5-2-3-6-11(10)15-12(16)9-14-8-4-7-13(17)18/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid?
4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).