methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate

C14H20BrNO2 — CID 66472399

IUPACmethyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(Br)c(C)c1)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(14(17)18-4)16-8-11-5-6-12(15)10(3)7-11/h5-7,9,13,16H,8H2,1-4H3/t13-/m0/s1
InChIKeyNTICHKQJGTYJKD-ZDUSSCGKSA-N
MW314.22 g/mol
LogP3.04
Rot. Bonds5

About methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate (PubChem CID 66472399) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
PubChem CID66472399
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(Br)c(C)c1)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(14(17)18-4)16-8-11-5-6-12(15)10(3)7-11/h5-7,9,13,16H,8H2,1-4H3/t13-/m0/s1
InChIKeyNTICHKQJGTYJKD-ZDUSSCGKSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
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-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
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
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate (CID 66472399) is methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1ccc(Br)c(C)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate?
The InChIKey is NTICHKQJGTYJKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(2)13(14(17)18-4)16-8-11-5-6-12(15)10(3)7-11/h5-7,9,13,16H,8H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate has a molecular weight of 314.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 66472399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).