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

C14H17Cl2NO4 — CID 64672107

IUPAC3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-8(13(20)17-14(2,3)7-12(18)19)21-11-5-4-9(15)6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQFGDMLPSMBYMOC-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.13
Rot. Bonds6

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

3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 64672107) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID64672107
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-8(13(20)17-14(2,3)7-12(18)19)21-11-5-4-9(15)6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQFGDMLPSMBYMOC-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119203778
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 119606020
N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 11262655
2-(2,4-dichlorophenoxy)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82724609
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-3-methylbutanehydrazide
CID 41387582
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 51573379
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-hydroxypropyl]propanamide
CID 39950205

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid (CID 64672107) is 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is QFGDMLPSMBYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-8(13(20)17-14(2,3)7-12(18)19)21-11-5-4-9(15)6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid?
3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 334.20 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64672107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).