(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid

C14H17Cl2NO4 — CID 61138004

IUPAC(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H17Cl2NO4/c1-7(2)12(14(19)20)17-13(18)8(3)21-11-5-4-9(15)6-10(11)16/h4-8,12H,1-3H3,(H,17,18)(H,19,20)/t8?,12-/m0/s1
InChIKeyQKZOYPPXKFSRNP-MYIOLCAUSA-N
MW334.20 g/mol
LogP2.99
Rot. Bonds6

About (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid

(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 61138004) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID61138004
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H17Cl2NO4/c1-7(2)12(14(19)20)17-13(18)8(3)21-11-5-4-9(15)6-10(11)16/h4-8,12H,1-3H3,(H,17,18)(H,19,20)/t8?,12-/m0/s1
InChIKeyQKZOYPPXKFSRNP-MYIOLCAUSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
2-(2,4-dichlorophenoxy)-N-(6-methylheptan-2-yl)propanamide
CID 3347713
2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide
CID 4098989
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid (CID 61138004) is (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid is CC(Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is QKZOYPPXKFSRNP-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-7(2)12(14(19)20)17-13(18)8(3)21-11-5-4-9(15)6-10(11)16/h4-8,12H,1-3H3,(H,17,18)(H,19,20)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 334.20 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61138004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).