4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid

C15H20ClNO4 — CID 81063126

IUPAC4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(C)(C)Oc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C15H20ClNO4/c1-10(8-13(18)19)9-17-14(20)15(2,3)21-12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAFHGSHQGOAYEQU-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.72
Rot. Bonds7

About 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 81063126) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID81063126
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(C)(C)Oc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C15H20ClNO4/c1-10(8-13(18)19)9-17-14(20)15(2,3)21-12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAFHGSHQGOAYEQU-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119241330
2-(4-chlorophenoxy)-N-[3-(4-chlorophenyl)-2-(3,5-difluorophenyl)butyl]-2-methylpropanamide
CID 69145412
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
2-(4-chlorophenoxy)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide
CID 97416886
(2R)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]pentanoic acid
CID 107562859
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
2-(4-chlorophenoxy)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide
CID 60591637
2-(4-chlorophenoxy)-N-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]-2-methylpropanamide
CID 122162608
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid (CID 81063126) is 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid is CC(CNC(=O)C(C)(C)Oc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is AFHGSHQGOAYEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-10(8-13(18)19)9-17-14(20)15(2,3)21-12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81063126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).