2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid

C13H15N3O3 — CID 79284114

IUPAC2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccncc1
InChIInChI=1S/C13H15N3O3/c1-3-8-16(10-12(17)18)13(19)15(2)9-11-4-6-14-7-5-11/h1,4-7H,8-10H2,2H3,(H,17,18)
InChIKeyJPDNZPAPXJZECX-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.65
Rot. Bonds5

About 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid

2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284114) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79284114
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccncc1
InChIInChI=1S/C13H15N3O3/c1-3-8-16(10-12(17)18)13(19)15(2)9-11-4-6-14-7-5-11/h1,4-7H,8-10H2,2H3,(H,17,18)
InChIKeyJPDNZPAPXJZECX-UHFFFAOYSA-N
XLogP0.65
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[methyl(pyridin-4-ylmethyl)carbamoyl]amino]acetic acid
CID 63645779
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79284003
2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283124
2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79284407
N-methyl-N-(pyridin-4-ylmethyl)ethynamine
CID 69190332
2-[[2-ethoxyethyl(methyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 81056729
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283537
2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63065620
N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-5-carboxamide
CID 123395094
4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61201536
N-[(4-fluorophenyl)methyl]-N-prop-2-ynylpyridine-4-carboxamide
CID 52780863

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid (CID 79284114) is 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)Cc1ccncc1.
What is the InChIKey of 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is JPDNZPAPXJZECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-8-16(10-12(17)18)13(19)15(2)9-11-4-6-14-7-5-11/h1,4-7H,8-10H2,2H3,(H,17,18).
What are the key properties of 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).