(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid

C15H21Cl2NO3 — CID 122044613

IUPAC(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)COc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21Cl2NO3/c1-3-4-5-14(15(19)20)18-10(2)9-21-11-6-7-12(16)13(17)8-11/h6-8,10,14,18H,3-5,9H2,1-2H3,(H,19,20)/t10?,14-/m0/s1
InChIKeyLNMUOSXRPHUCAH-SBNLOKMTSA-N
MW334.24 g/mol
LogP3.99
Rot. Bonds9

About (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid

(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid (PubChem CID 122044613) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid
PubChem CID122044613
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Name(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)COc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21Cl2NO3/c1-3-4-5-14(15(19)20)18-10(2)9-21-11-6-7-12(16)13(17)8-11/h6-8,10,14,18H,3-5,9H2,1-2H3,(H,19,20)/t10?,14-/m0/s1
InChIKeyLNMUOSXRPHUCAH-SBNLOKMTSA-N
XLogP3.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738
2-(1-propan-2-yloxypropan-2-ylamino)hexanoic acid
CID 122039513
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
2-[1-(4-chlorophenyl)ethylamino]hexanoic acid
CID 103244944
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid?
The IUPAC name of (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid (CID 122044613) is (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid is CCCC[C@H](NC(C)COc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid?
The InChIKey is LNMUOSXRPHUCAH-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H21Cl2NO3/c1-3-4-5-14(15(19)20)18-10(2)9-21-11-6-7-12(16)13(17)8-11/h6-8,10,14,18H,3-5,9H2,1-2H3,(H,19,20)/t10?,14-/m0/s1.
What are the key properties of (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid?
(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid has a molecular weight of 334.24 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid is sourced from PubChem (CID 122044613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).