[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate

C15H21Cl2NO3 — CID 121462474

IUPAC[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate
SMILESCC(C)[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2NO3/c1-8(2)14(21-15(19)9(3)18)10(4)20-13-6-5-11(16)7-12(13)17/h5-10,14H,18H2,1-4H3/t9-,10-,14+/m0/s1
InChIKeyFNTYAFIZZYEOPP-PKFCDNJMSA-N
MW334.24 g/mol
LogP3.68
Rot. Bonds6

About [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate

[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate (PubChem CID 121462474) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate
PubChem CID121462474
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Name[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate
SMILESCC(C)[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2NO3/c1-8(2)14(21-15(19)9(3)18)10(4)20-13-6-5-11(16)7-12(13)17/h5-10,14H,18H2,1-4H3/t9-,10-,14+/m0/s1
InChIKeyFNTYAFIZZYEOPP-PKFCDNJMSA-N
XLogP3.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
CID 121466632
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
2-(2,4-dichlorophenoxy)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82724609
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate
CID 121466179
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
dichloro(oxo)phosphanium;bis(1-(2,4-dichlorophenoxy)ethanol)
CID 88780474

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate (CID 121462474) is [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate is CC(C)[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate?
The InChIKey is FNTYAFIZZYEOPP-PKFCDNJMSA-N. The full InChI is InChI=1S/C15H21Cl2NO3/c1-8(2)14(21-15(19)9(3)18)10(4)20-13-6-5-11(16)7-12(13)17/h5-10,14H,18H2,1-4H3/t9-,10-,14+/m0/s1.
What are the key properties of [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate?
[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate has a molecular weight of 334.24 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).