2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid

C15H18N2O3 — CID 79283537

IUPAC2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)c1cc(C)cc(C)c1
InChIInChI=1S/C15H18N2O3/c1-5-6-17(10-14(18)19)15(20)16(4)13-8-11(2)7-12(3)9-13/h1,7-9H,6,10H2,2-4H3,(H,18,19)
InChIKeyIDRYWMYUUARAMK-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.88
Rot. Bonds4

About 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid

2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79283537) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79283537
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)c1cc(C)cc(C)c1
InChIInChI=1S/C15H18N2O3/c1-5-6-17(10-14(18)19)15(20)16(4)13-8-11(2)7-12(3)9-13/h1,7-9H,6,10H2,2-4H3,(H,18,19)
InChIKeyIDRYWMYUUARAMK-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.88
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-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
CID 79271961
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
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-[[ethyl-(4-fluorophenyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283284
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283124
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
2-oxo-2-(N,3,5-trimethylanilino)acetic acid
CID 62001578
2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79284407

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid (CID 79283537) is 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is IDRYWMYUUARAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-5-6-17(10-14(18)19)15(20)16(4)13-8-11(2)7-12(3)9-13/h1,7-9H,6,10H2,2-4H3,(H,18,19).
What are the key properties of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).