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

C15H20ClNO4 — CID 119228830

IUPAC3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(OC(C)C(=O)N(C)CC(C)C(=O)O)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-9-7-12(5-6-13(9)16)21-11(3)14(18)17(4)8-10(2)15(19)20/h5-7,10-11H,8H2,1-4H3,(H,19,20)
InChIKeyDUMAZPNXNZXJTQ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.59
Rot. Bonds6

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

3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119228830) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119228830
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(OC(C)C(=O)N(C)CC(C)C(=O)O)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-9-7-12(5-6-13(9)16)21-11(3)14(18)17(4)8-10(2)15(19)20/h5-7,10-11H,8H2,1-4H3,(H,19,20)
InChIKeyDUMAZPNXNZXJTQ-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-2-phenoxypropanamide
CID 23724236
N-(3-amino-2,2-dimethylpropyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 119655638
2-methyl-3-[methyl-[2-(3-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119228819
N-(1-aminopropan-2-yl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 119584023
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 55825188
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8894962
(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695071
2-(3-chlorophenoxy)-N-methyl-N-(2-methylpropyl)propanamide
CID 134058549
2-(4-chloro-3-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53288784
3-[2-(4-methoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228886
3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125150239

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid (CID 119228830) is 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid is Cc1cc(OC(C)C(=O)N(C)CC(C)C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DUMAZPNXNZXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9-7-12(5-6-13(9)16)21-11(3)14(18)17(4)8-10(2)15(19)20/h5-7,10-11H,8H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).