methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate

C13H17Cl2NO2 — CID 43386394

IUPACmethyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C13H17Cl2NO2/c1-8(2)12(13(17)18-3)16-7-9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,7H2,1-3H3/t12-/m0/s1
InChIKeyYRASMBXPRWFYGZ-LBPRGKRZSA-N
MW290.19 g/mol
LogP3.28
Rot. Bonds5

About methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate (PubChem CID 43386394) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
PubChem CID43386394
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Namemethyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C13H17Cl2NO2/c1-8(2)12(13(17)18-3)16-7-9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,7H2,1-3H3/t12-/m0/s1
InChIKeyYRASMBXPRWFYGZ-LBPRGKRZSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate
CID 66399382
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate (CID 43386394) is methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate?
The InChIKey is YRASMBXPRWFYGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-8(2)12(13(17)18-3)16-7-9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,7H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate has a molecular weight of 290.19 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 43386394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).