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

C13H18BrNO3 — CID 55145808

IUPACmethyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(O)c(Br)c1)C(C)C
InChIInChI=1S/C13H18BrNO3/c1-8(2)12(13(17)18-3)15-7-9-4-5-11(16)10(14)6-9/h4-6,8,12,15-16H,7H2,1-3H3/t12-/m0/s1
InChIKeyFJECQUKLAQONIG-LBPRGKRZSA-N
MW316.20 g/mol
LogP2.44
Rot. Bonds5

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

methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate (PubChem CID 55145808) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
PubChem CID55145808
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(O)c(Br)c1)C(C)C
InChIInChI=1S/C13H18BrNO3/c1-8(2)12(13(17)18-3)15-7-9-4-5-11(16)10(14)6-9/h4-6,8,12,15-16H,7H2,1-3H3/t12-/m0/s1
InChIKeyFJECQUKLAQONIG-LBPRGKRZSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
CID 114283726
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 61142716
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate (CID 55145808) is methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1ccc(O)c(Br)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate?
The InChIKey is FJECQUKLAQONIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8(2)12(13(17)18-3)15-7-9-4-5-11(16)10(14)6-9/h4-6,8,12,15-16H,7H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate has a molecular weight of 316.20 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 55145808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).