3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid

C15H20ClNO4 — CID 106107784

IUPAC3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)C(c1ccc(Cl)cc1)C(C)C)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-9(2)13(10-4-6-11(16)7-5-10)14(18)17-8-12(21-3)15(19)20/h4-7,9,12-13H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFJAUKHDMXVCLTC-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.30
Rot. Bonds7

About 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid

3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid (PubChem CID 106107784) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
PubChem CID106107784
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)C(c1ccc(Cl)cc1)C(C)C)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-9(2)13(10-4-6-11(16)7-5-10)14(18)17-8-12(21-3)15(19)20/h4-7,9,12-13H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFJAUKHDMXVCLTC-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid with MolForge

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Related Compounds

3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid
CID 106107383
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
2-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)-3-methylbutanamide
CID 63294733
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
CID 106108058
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449634
3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid
CID 106107230
3-[(2-hydroxy-2-phenylacetyl)amino]-2-methoxypropanoic acid
CID 114144281
2-(4-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 110316901
3-[[(2R)-2-aminopropanoyl]amino]-2-methoxypropanoic acid
CID 106109032
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid (CID 106107784) is 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)C(c1ccc(Cl)cc1)C(C)C)C(=O)O.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid?
The InChIKey is FJAUKHDMXVCLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9(2)13(10-4-6-11(16)7-5-10)14(18)17-8-12(21-3)15(19)20/h4-7,9,12-13H,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid?
3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106107784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).