methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate

C13H16BrNO4 — CID 59948655

IUPACmethyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
SMILESCOCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO4/c1-18-8-7-11(13(17)19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyWOMRPRABOFPDDN-NSHDSACASA-N
MW330.18 g/mol
LogP1.76
Rot. Bonds6

About methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate

methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate (PubChem CID 59948655) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
PubChem CID59948655
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
SMILESCOCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO4/c1-18-8-7-11(13(17)19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyWOMRPRABOFPDDN-NSHDSACASA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 20624200
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 59948534
4-bromo-N-(2-methoxyethoxy)benzamide
CID 79676789
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate?
The IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate (CID 59948655) is methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate is COCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate?
The InChIKey is WOMRPRABOFPDDN-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-18-8-7-11(13(17)19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate?
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate has a molecular weight of 330.18 g/mol, XLogP of 1.76, 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-bromobenzoyl)amino]-4-methoxybutanoate is sourced from PubChem (CID 59948655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).