(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid

C14H18ClNO3 — CID 79011146

IUPAC(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9(2)13(14(18)19)16-12(17)8-7-10-5-3-4-6-11(10)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyQNXFMDRNASTPDJ-CYBMUJFWSA-N
MW283.75 g/mol
LogP2.50
Rot. Bonds6

About (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid

(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 79011146) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
PubChem CID79011146
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9(2)13(14(18)19)16-12(17)8-7-10-5-3-4-6-11(10)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyQNXFMDRNASTPDJ-CYBMUJFWSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-hydroxypropanoic acid
CID 80750195
N-(1-aminopropan-2-yl)-3-(2-chlorophenyl)propanamide
CID 110833172
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
3-(2-chlorophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61246362
3-(2-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 98697568
2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid
CID 114212483
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid (CID 79011146) is (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is QNXFMDRNASTPDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9(2)13(14(18)19)16-12(17)8-7-10-5-3-4-6-11(10)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79011146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).