2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid

C14H15ClN2O3 — CID 79284003

IUPAC2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3/c1-3-8-17(10-13(18)19)14(20)16(2)9-11-4-6-12(15)7-5-11/h1,4-7H,8-10H2,2H3,(H,18,19)
InChIKeyVDQIHYKEUNIYDT-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.91
Rot. Bonds5

About 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid

2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284003) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79284003
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3/c1-3-8-17(10-13(18)19)14(20)16(2)9-11-4-6-12(15)7-5-11/h1,4-7H,8-10H2,2H3,(H,18,19)
InChIKeyVDQIHYKEUNIYDT-UHFFFAOYSA-N
XLogP1.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.91
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-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869
2-[[methyl(pyridin-4-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284114
2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79284407
2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283124
1-[(4-chlorophenyl)methyl]-1,3-dimethyl-3-phenylurea
CID 580681
2-[carboxymethyl-[methyl(pyridin-4-ylmethyl)carbamoyl]amino]acetic acid
CID 63645779
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276361
2-[[2-ethoxyethyl(methyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 81056729

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid (CID 79284003) is 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is VDQIHYKEUNIYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-3-8-17(10-13(18)19)14(20)16(2)9-11-4-6-12(15)7-5-11/h1,4-7H,8-10H2,2H3,(H,18,19).
What are the key properties of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 294.74 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).