4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid

C14H25N3O4 — CID 122005059

IUPAC4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCN(C(=O)CNC(=O)NCCCC(=O)O)C1CCCCC1
InChIInChI=1S/C14H25N3O4/c1-17(11-6-3-2-4-7-11)12(18)10-16-14(21)15-9-5-8-13(19)20/h11H,2-10H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyGBBLCCRDALFCKF-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.94
Rot. Bonds7

About 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid

4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid (PubChem CID 122005059) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid
PubChem CID122005059
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCN(C(=O)CNC(=O)NCCCC(=O)O)C1CCCCC1
InChIInChI=1S/C14H25N3O4/c1-17(11-6-3-2-4-7-11)12(18)10-16-14(21)15-9-5-8-13(19)20/h11H,2-10H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyGBBLCCRDALFCKF-UHFFFAOYSA-N
XLogP0.94
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.94
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

7-[[cycloheptyl(methyl)carbamoyl]amino]heptanoic acid
CID 61201091
N-cyclohexyl-N-methylcyclohexanamine;hexanedioic acid
CID 70625667
4-[[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]amino]butanoic acid
CID 43473494
4-(cycloheptylmethylcarbamoylamino)butanoic acid
CID 122016431
N-cyclohexyl-N-methyl-2-(phenylcarbamoylamino)acetamide
CID 34249185
4-[cyclobutyl(methyl)amino]-4-oxobutanoic acid
CID 115909710
3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82327378
(2R)-2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]propanamide
CID 119331863
N-cycloheptyl-2-hydroxy-N-methylacetamide
CID 130678772
N-cyclohexyl-2-(3-methoxypropylamino)-N-methylacetamide
CID 54829340
(2R)-2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]propanamide;hydrochloride
CID 119331862
N-cyclohexyl-N-methylcyclohexanamine;hexanoic acid
CID 173099176

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid (CID 122005059) is 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid is CN(C(=O)CNC(=O)NCCCC(=O)O)C1CCCCC1.
What is the InChIKey of 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid?
The InChIKey is GBBLCCRDALFCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-17(11-6-3-2-4-7-11)12(18)10-16-14(21)15-9-5-8-13(19)20/h11H,2-10H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid?
4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122005059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).