3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid

C15H27N3O4 — CID 174228292

IUPAC3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid
SMILESCC1CCCC(C)C1N(C=O)C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C15H27N3O4/c1-9-5-4-6-10(2)14(9)18(8-19)11(3)17-15(22)12(16)7-13(20)21/h8-12,14H,4-7,16H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyZZIRNQLYKLEIFC-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.53
Rot. Bonds7

About 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid

3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid (PubChem CID 174228292) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid
PubChem CID174228292
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid
SMILESCC1CCCC(C)C1N(C=O)C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C15H27N3O4/c1-9-5-4-6-10(2)14(9)18(8-19)11(3)17-15(22)12(16)7-13(20)21/h8-12,14H,4-7,16H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyZZIRNQLYKLEIFC-UHFFFAOYSA-N
XLogP0.53
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54502913
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-amino-4-[[carboxy(cyclopropyl)methyl]amino]-4-oxobutanoic acid
CID 64895375
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid
CID 22839482
3-amino-4-[cyclopentyl(methyl)amino]-4-oxobutanoic acid
CID 64894882
3-amino-4-(cyclobutylmethylamino)-4-oxobutanoic acid
CID 64895471
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
(3R)-3-amino-4-[[(2R)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 174458193

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid (CID 174228292) is 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid is CC1CCCC(C)C1N(C=O)C(C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid?
The InChIKey is ZZIRNQLYKLEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-9-5-4-6-10(2)14(9)18(8-19)11(3)17-15(22)12(16)7-13(20)21/h8-12,14H,4-7,16H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid has a molecular weight of 313.40 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-[(2,6-dimethylcyclohexyl)-formylamino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 174228292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).