2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid

C14H18ClNO4 — CID 119187898

IUPAC2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCc1cc(OC(C)C(=O)NC(C)(C)C(=O)O)ccc1Cl
InChIInChI=1S/C14H18ClNO4/c1-8-7-10(5-6-11(8)15)20-9(2)12(17)16-14(3,4)13(18)19/h5-7,9H,1-4H3,(H,16,17)(H,18,19)
InChIKeyKYTYNTNBWBSDEQ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid

2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid (PubChem CID 119187898) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid
PubChem CID119187898
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCc1cc(OC(C)C(=O)NC(C)(C)C(=O)O)ccc1Cl
InChIInChI=1S/C14H18ClNO4/c1-8-7-10(5-6-11(8)15)20-9(2)12(17)16-14(3,4)13(18)19/h5-7,9H,1-4H3,(H,16,17)(H,18,19)
InChIKeyKYTYNTNBWBSDEQ-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[2-(4-methylphenoxy)propanoylamino]propanoic acid
CID 61261172
2-methyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 61262074
2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 119187453
N-benzhydryl-2-(4-chloro-3-methylphenoxy)propanamide
CID 132656978
2-(4-chloro-3-methylphenoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 133190294
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 26542487
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 95077371
2-(4-chloro-3-methylphenoxy)-N-(4-iodophenyl)propanamide
CID 53265997
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(2-methylphenyl)methyl]propanamide
CID 99132986

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid (CID 119187898) is 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid is Cc1cc(OC(C)C(=O)NC(C)(C)C(=O)O)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid?
The InChIKey is KYTYNTNBWBSDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8-7-10(5-6-11(8)15)20-9(2)12(17)16-14(3,4)13(18)19/h5-7,9H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid?
2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119187898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).