3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid

C14H18ClNO3 — CID 119233245

IUPAC3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-14(2,10-4-6-11(15)7-5-10)13(19)16(3)9-8-12(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHSYISBOMMBYJRC-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.55
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid

3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid (PubChem CID 119233245) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
PubChem CID119233245
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-14(2,10-4-6-11(15)7-5-10)13(19)16(3)9-8-12(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHSYISBOMMBYJRC-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetic acid
CID 110466167
2-(4-chlorophenyl)-N,N,2-trimethylpropanamide
CID 71939020
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(4-chlorophenyl)-N,2-dimethylpropanamide
CID 55870773
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
2-(4-aminophenyl)-N,2-dimethyl-N-[2-(methylamino)ethyl]propanamide
CID 80556205
1-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236410
2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
N-[2-(4-chlorophenyl)ethyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165826
2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid
CID 119172027
2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
CID 119362317
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid (CID 119233245) is 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid?
The InChIKey is HSYISBOMMBYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(2,10-4-6-11(15)7-5-10)13(19)16(3)9-8-12(17)18/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid?
3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119233245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).