2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid

C16H20ClNO4 — CID 119193619

IUPAC2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid
SMILESC=CCOCCCC(=O)N(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO4/c1-2-9-22-10-3-4-15(19)18(12-16(20)21)11-13-5-7-14(17)8-6-13/h2,5-8H,1,3-4,9-12H2,(H,20,21)
InChIKeyXROXFIGIQRGODO-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.74
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid

2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid (PubChem CID 119193619) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid
PubChem CID119193619
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid
SMILESC=CCOCCCC(=O)N(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO4/c1-2-9-22-10-3-4-15(19)18(12-16(20)21)11-13-5-7-14(17)8-6-13/h2,5-8H,1,3-4,9-12H2,(H,20,21)
InChIKeyXROXFIGIQRGODO-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193563
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
2-[4-(4-chlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205856
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197118
2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid
CID 120517336
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
2-[(4-chlorophenyl)methyl-(oxolane-2-carbonyl)amino]acetic acid
CID 119193651
4-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide
CID 119299364

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid (CID 119193619) is 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid is C=CCOCCCC(=O)N(CC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid?
The InChIKey is XROXFIGIQRGODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-2-9-22-10-3-4-15(19)18(12-16(20)21)11-13-5-7-14(17)8-6-13/h2,5-8H,1,3-4,9-12H2,(H,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid?
2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid has a molecular weight of 325.79 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid is sourced from PubChem (CID 119193619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).