6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid

C15H16N2O4 — CID 43447186

IUPAC6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
SMILESC#Cc1cccc(NC(=O)NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-2-11-6-5-7-12(10-11)16-15(21)17-13(18)8-3-4-9-14(19)20/h1,5-7,10H,3-4,8-9H2,(H,19,20)(H2,16,17,18,21)
InChIKeyKJUPWAXADPWVDL-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.96
Rot. Bonds6

About 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid

6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 43447186) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
PubChem CID43447186
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
SMILESC#Cc1cccc(NC(=O)NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-2-11-6-5-7-12(10-11)16-15(21)17-13(18)8-3-4-9-14(19)20/h1,5-7,10H,3-4,8-9H2,(H,19,20)(H2,16,17,18,21)
InChIKeyKJUPWAXADPWVDL-UHFFFAOYSA-N
XLogP1.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447322
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 65435210
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid (CID 43447186) is 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid is C#Cc1cccc(NC(=O)NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is KJUPWAXADPWVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-11-6-5-7-12(10-11)16-15(21)17-13(18)8-3-4-9-14(19)20/h1,5-7,10H,3-4,8-9H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid?
6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43447186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).