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

C12H14BrNO4 — CID 47337375

IUPACmethyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)18-3)14-11(15)8-4-5-10(17-2)9(13)6-8/h4-7H,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyKYYOFZKFSGRVMW-ZETCQYMHSA-N
MW316.15 g/mol
LogP1.75
Rot. Bonds4

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

methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate (PubChem CID 47337375) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
PubChem CID47337375
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)18-3)14-11(15)8-4-5-10(17-2)9(13)6-8/h4-7H,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyKYYOFZKFSGRVMW-ZETCQYMHSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide
CID 114389789
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014
3-bromo-N-(3-ethylpentan-2-yl)-4-methoxybenzamide
CID 63837987
3-bromo-4-methoxy-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739360
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
N-(2-amino-2-oxoethoxy)-3-bromo-4-methoxybenzamide
CID 112550861
3-bromo-N-(1-cyclohexylethyl)-4-methoxybenzamide
CID 62407763
3-bromo-N-[1-(3-bromophenyl)ethyl]-4-methoxybenzamide
CID 46585346

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate (CID 47337375) is methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate?
The InChIKey is KYYOFZKFSGRVMW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(12(16)18-3)14-11(15)8-4-5-10(17-2)9(13)6-8/h4-7H,1-3H3,(H,14,15)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate?
methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate has a molecular weight of 316.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 47337375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).