2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid

C14H16N2O4 — CID 79284197

IUPAC2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1ccccc1OC
InChIInChI=1S/C14H16N2O4/c1-3-8-16(10-13(17)18)14(19)15-9-11-6-4-5-7-12(11)20-2/h1,4-7H,8-10H2,2H3,(H,15,19)(H,17,18)
InChIKeyQURLKXCERFTQMG-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.92
Rot. Bonds6

About 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid

2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79284197) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79284197
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1ccccc1OC
InChIInChI=1S/C14H16N2O4/c1-3-8-16(10-13(17)18)14(19)15-9-11-6-4-5-7-12(11)20-2/h1,4-7H,8-10H2,2H3,(H,15,19)(H,17,18)
InChIKeyQURLKXCERFTQMG-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61181869
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79277898
2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283241
2-[acetyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 82044282
2-[2-(2-methoxyphenyl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106262023
2-[ethyl-[(2-methylphenyl)methylcarbamoyl]amino]acetic acid
CID 61205004
1-benzyl-3-[(2-methoxyphenyl)methyl]-1-propan-2-ylurea
CID 108897327
2-[1,2-oxazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106421103
2-[ethyl-[(2-methoxyphenyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62820544
2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
CID 63644952
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79284197) is 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCc1ccccc1OC.
What is the InChIKey of 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is QURLKXCERFTQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-8-16(10-13(17)18)14(19)15-9-11-6-4-5-7-12(11)20-2/h1,4-7H,8-10H2,2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).