6-(benzylcarbamoylamino)-6-oxohexanoic acid

C14H18N2O4 — CID 43447266

IUPAC6-(benzylcarbamoylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H18N2O4/c17-12(8-4-5-9-13(18)19)16-14(20)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19)(H2,15,16,17,20)
InChIKeyNIUMPYFGWJBTAD-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.66
Rot. Bonds7

About 6-(benzylcarbamoylamino)-6-oxohexanoic acid

6-(benzylcarbamoylamino)-6-oxohexanoic acid (PubChem CID 43447266) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-(benzylcarbamoylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(benzylcarbamoylamino)-6-oxohexanoic acid
PubChem CID43447266
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name6-(benzylcarbamoylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H18N2O4/c17-12(8-4-5-9-13(18)19)16-14(20)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19)(H2,15,16,17,20)
InChIKeyNIUMPYFGWJBTAD-UHFFFAOYSA-N
XLogP1.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.66
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

6-(benzylamino)-6-oxohexanoic acid
CID 43529432
6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447329
6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
CID 43447383
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
5-oxo-5-(2-phenylethylcarbamoylamino)pentanoic acid
CID 28931773
3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 119912328
4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61410306
N-(benzylcarbamoyl)carbamoyl chloride
CID 10443184
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
CID 24595014
N-(benzylcarbamoyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 46551381
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632

Frequently Asked Questions

What is the IUPAC name of 6-(benzylcarbamoylamino)-6-oxohexanoic acid?
The IUPAC name of 6-(benzylcarbamoylamino)-6-oxohexanoic acid (CID 43447266) is 6-(benzylcarbamoylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(benzylcarbamoylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-(benzylcarbamoylamino)-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of 6-(benzylcarbamoylamino)-6-oxohexanoic acid?
The InChIKey is NIUMPYFGWJBTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12(8-4-5-9-13(18)19)16-14(20)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 6-(benzylcarbamoylamino)-6-oxohexanoic acid?
6-(benzylcarbamoylamino)-6-oxohexanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylcarbamoylamino)-6-oxohexanoic acid is sourced from PubChem (CID 43447266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).