2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

C15H18N2O3 — CID 63064191

IUPAC2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESC#Cc1cccc(NC(=O)N(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-4-12-6-5-7-13(8-12)16-15(20)17(9-11(2)3)10-14(18)19/h1,5-8,11H,9-10H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyRLJNVZPHWBEFSD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.24
Rot. Bonds5

About 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 63064191) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
PubChem CID63064191
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESC#Cc1cccc(NC(=O)N(CC(=O)O)CC(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-4-12-6-5-7-13(8-12)16-15(20)17(9-11(2)3)10-14(18)19/h1,5-8,11H,9-10H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyRLJNVZPHWBEFSD-UHFFFAOYSA-N
XLogP2.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid
CID 62827496
2-[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066316
1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825382
1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea
CID 110896764
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898
2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid
CID 63645936
2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107368719
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
CID 63646129

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (CID 63064191) is 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is C#Cc1cccc(NC(=O)N(CC(=O)O)CC(C)C)c1.
What is the InChIKey of 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is RLJNVZPHWBEFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-12-6-5-7-13(8-12)16-15(20)17(9-11(2)3)10-14(18)19/h1,5-8,11H,9-10H2,2-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63064191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).