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

C15H18N2O3 — CID 79284869

IUPAC2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H18N2O3/c1-4-9-17(11-14(18)19)15(20)16(3)10-13-7-5-12(2)6-8-13/h1,5-8H,9-11H2,2-3H3,(H,18,19)
InChIKeyYYWQCBRKQDDNGI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.57
Rot. Bonds5

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

2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284869) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79284869
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H18N2O3/c1-4-9-17(11-14(18)19)15(20)16(3)10-13-7-5-12(2)6-8-13/h1,5-8H,9-11H2,2-3H3,(H,18,19)
InChIKeyYYWQCBRKQDDNGI-UHFFFAOYSA-N
XLogP1.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79284003
2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284114
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
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283537
2-[carboxymethyl-[methyl(pyridin-4-ylmethyl)carbamoyl]amino]acetic acid
CID 63645779
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276361
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471
2-[[2-ethoxyethyl(methyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 81056729
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid (CID 79284869) is 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is YYWQCBRKQDDNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-9-17(11-14(18)19)15(20)16(3)10-13-7-5-12(2)6-8-13/h1,5-8H,9-11H2,2-3H3,(H,18,19).
What are the key properties of 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid?
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).