2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid

C14H16N2O3 — CID 113364158

IUPAC2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid
SMILESC#CCCCNC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-2-3-7-10-15-14(19)16(11-13(17)18)12-8-5-4-6-9-12/h1,4-6,8-9H,3,7,10-11H2,(H,15,19)(H,17,18)
InChIKeyFSUOQSIYLLRSTE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.70
Rot. Bonds6

About 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid

2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid (PubChem CID 113364158) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid
PubChem CID113364158
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid
SMILESC#CCCCNC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-2-3-7-10-15-14(19)16(11-13(17)18)12-8-5-4-6-9-12/h1,4-6,8-9H,3,7,10-11H2,(H,15,19)(H,17,18)
InChIKeyFSUOQSIYLLRSTE-UHFFFAOYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Phenylthiohydantoic acid
CID 3000722
N-Phenylglycine
CID 66025
[(Anilinocarbonyl)amino]acetic acid
CID 230718
n-(((2-Methylphenyl)amino)carbonyl)glycine
CID 303776
4-[(Anilinocarbonyl)amino]butanoic acid
CID 3527272
2-((Phenylcarbamoyl)amino)propanoic acid
CID 3854733
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
1-[3-[4-(3-Aminopropylamino)butylamino]propyl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 44372164
1-(2-Hydroxyethyl)-3-phenylurea
CID 77352
Glycine, N-((methyl((phenylamino)carbonyl)amino)carbonyl)-, hydrate
CID 3059276
2-{[(3-Chlorophenyl)carbamoyl]amino}acetic acid
CID 303775
3-Methyl-2-((phenylcarbamoyl)amino)butanoic acid
CID 2944809

Frequently Asked Questions

What is the IUPAC name of 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid (CID 113364158) is 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid is C#CCCCNC(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid?
The InChIKey is FSUOQSIYLLRSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-7-10-15-14(19)16(11-13(17)18)12-8-5-4-6-9-12/h1,4-6,8-9H,3,7,10-11H2,(H,15,19)(H,17,18).
What are the key properties of 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid?
2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 113364158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).