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

C13H16BrNO5 — CID 59949158

IUPACmethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
SMILESCOC[C@H](NC(=O)c1ccc(Br)c(OC)c1)C(=O)OC
InChIInChI=1S/C13H16BrNO5/c1-18-7-10(13(17)20-3)15-12(16)8-4-5-9(14)11(6-8)19-2/h4-6,10H,7H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyFOTYXSGFTGWDNB-JTQLQIEISA-N
MW346.18 g/mol
LogP1.38
Rot. Bonds6

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

methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate (PubChem CID 59949158) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
PubChem CID59949158
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Namemethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
SMILESCOC[C@H](NC(=O)c1ccc(Br)c(OC)c1)C(=O)OC
InChIInChI=1S/C13H16BrNO5/c1-18-7-10(13(17)20-3)15-12(16)8-4-5-9(14)11(6-8)19-2/h4-6,10H,7H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyFOTYXSGFTGWDNB-JTQLQIEISA-N
XLogP1.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 59949375
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
CID 59949573
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate (CID 59949158) is methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate is COC[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-methoxypropanoate?
The InChIKey is FOTYXSGFTGWDNB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-18-7-10(13(17)20-3)15-12(16)8-4-5-9(14)11(6-8)19-2/h4-6,10H,7H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate?
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate has a molecular weight of 346.18 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate is sourced from PubChem (CID 59949158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).