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

C14H17ClN2O4 — CID 119193678

IUPAC2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC(=O)NC(C)C(=O)N(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4/c1-9(16-10(2)18)14(21)17(8-13(19)20)7-11-3-5-12(15)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBUBKAUYDYDNLHS-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.28
Rot. Bonds6

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

2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid (PubChem CID 119193678) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid
PubChem CID119193678
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC(=O)NC(C)C(=O)N(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4/c1-9(16-10(2)18)14(21)17(8-13(19)20)7-11-3-5-12(15)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBUBKAUYDYDNLHS-UHFFFAOYSA-N
XLogP1.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 78768765
2-[(4-chlorophenyl)methyl-[2-(oxan-4-yl)propanoyl]amino]acetic acid
CID 120686069
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 113162680
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
N-[2-[acetyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 113054821
2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 120517994
2-[(4-chlorophenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066307
2-[(4-chlorophenyl)methyl-(2,2-dimethylcyclopropanecarbonyl)amino]acetic acid
CID 120517344
2-[(4-chlorophenyl)methyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119193672
2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylpropanamide
CID 86906891

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid (CID 119193678) is 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid is CC(=O)NC(C)C(=O)N(CC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid?
The InChIKey is BUBKAUYDYDNLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9(16-10(2)18)14(21)17(8-13(19)20)7-11-3-5-12(15)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid?
2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 312.75 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 119193678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).