4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid

C14H22N2O6 — CID 2913415

IUPAC4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCCCC1NC(=O)CCC(=O)O
InChIInChI=1S/C14H22N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h9-10H,1-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
InChIKeyKRMIVLQAOAGSSY-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.26
Rot. Bonds8

About 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid

4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 2913415) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid
PubChem CID2913415
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCCCC1NC(=O)CCC(=O)O
InChIInChI=1S/C14H22N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h9-10H,1-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
InChIKeyKRMIVLQAOAGSSY-UHFFFAOYSA-N
XLogP0.26
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid
CID 106359284
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888
2-sulfanyl-N-[(1R,2R)-2-[(2-sulfanylacetyl)amino]cyclohexyl]acetamide
CID 10015594
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]propanoic acid
CID 50968880
N-[(1R,2S)-2-hydroxycyclohexyl]-N'-[(1S,2R)-2-hydroxycyclohexyl]hexanediamide
CID 40600214
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]butanoic acid
CID 6930772
2-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]acetic acid
CID 43465971
N-(2-methylcyclohexyl)butanamide
CID 47005567

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid (CID 2913415) is 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CCCCC1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is KRMIVLQAOAGSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h9-10H,1-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22).
What are the key properties of 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid?
4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 314.34 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 2913415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).