2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid

C14H18ClNO3 — CID 119346472

IUPAC2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid
SMILESCC(C)C(C(=O)N(C)CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-9(2)13(10-5-4-6-11(15)7-10)14(19)16(3)8-12(17)18/h4-7,9,13H,8H2,1-3H3,(H,17,18)
InChIKeyAUDJFPGKGZBQDW-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.62
Rot. Bonds5

About 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid

2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid (PubChem CID 119346472) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid
PubChem CID119346472
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid
SMILESCC(C)C(C(=O)N(C)CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-9(2)13(10-5-4-6-11(15)7-10)14(19)16(3)8-12(17)18/h4-7,9,13H,8H2,1-3H3,(H,17,18)
InChIKeyAUDJFPGKGZBQDW-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-chlorophenyl)propanoyl-methylamino]acetic acid
CID 119346309
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-[1-(3-chlorophenyl)propyl-(2-methylpropyl)amino]acetic acid
CID 65064776
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
N-acetyl-2-chloro-2-(3-chlorophenyl)-N-hydroxyacetamide
CID 12623361
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 61417134

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid (CID 119346472) is 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid is CC(C)C(C(=O)N(C)CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid?
The InChIKey is AUDJFPGKGZBQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9(2)13(10-5-4-6-11(15)7-10)14(19)16(3)8-12(17)18/h4-7,9,13H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid?
2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid has a molecular weight of 283.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid is sourced from PubChem (CID 119346472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).