methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate

C15H20BrNO4 — CID 59949573

IUPACmethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)c1ccc(Br)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H20BrNO4/c1-5-9(2)13(15(19)21-4)17-14(18)10-6-7-11(16)12(8-10)20-3/h6-9,13H,5H2,1-4H3,(H,17,18)/t9?,13-/m0/s1
InChIKeyJLLLICFFHZKSNB-NCWAPJAISA-N
MW358.23 g/mol
LogP2.78
Rot. Bonds6

About methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate

methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate (PubChem CID 59949573) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
PubChem CID59949573
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Namemethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)c1ccc(Br)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H20BrNO4/c1-5-9(2)13(15(19)21-4)17-14(18)10-6-7-11(16)12(8-10)20-3/h6-9,13H,5H2,1-4H3,(H,17,18)/t9?,13-/m0/s1
InChIKeyJLLLICFFHZKSNB-NCWAPJAISA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
3-bromo-N-(3-ethylpentan-2-yl)-4-methoxybenzamide
CID 63837987
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 2-[(2-chloropyridine-4-carbonyl)amino]-3-methylpentanoate
CID 60716809
methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
CID 47337375
1-(4-bromo-3-methoxyphenyl)-2-methylbutan-1-one
CID 146010926
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
CID 95357359

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate (CID 59949573) is methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)c1ccc(Br)c(OC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate?
The InChIKey is JLLLICFFHZKSNB-NCWAPJAISA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-5-9(2)13(15(19)21-4)17-14(18)10-6-7-11(16)12(8-10)20-3/h6-9,13H,5H2,1-4H3,(H,17,18)/t9?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate?
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate has a molecular weight of 358.23 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 59949573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).