methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate

C12H14BrNO3 — CID 92864132

IUPACmethyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
SMILESCC[C@H](Br)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C12H14BrNO3/c1-3-9(13)11(15)14-10-7-5-4-6-8(10)12(16)17-2/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyFGAQUMDVDVWCRH-VIFPVBQESA-N
MW300.15 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate

methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate (PubChem CID 92864132) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
PubChem CID92864132
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
SMILESCC[C@H](Br)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C12H14BrNO3/c1-3-9(13)11(15)14-10-7-5-4-6-8(10)12(16)17-2/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyFGAQUMDVDVWCRH-VIFPVBQESA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromobutanoylamino)benzamide
CID 23323526
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699
methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
CID 11761289
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
CID 94019615
methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
CID 132652180
N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide
CID 62856321
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate (CID 92864132) is methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate is CC[C@H](Br)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate?
The InChIKey is FGAQUMDVDVWCRH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-9(13)11(15)14-10-7-5-4-6-8(10)12(16)17-2/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate?
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate has a molecular weight of 300.15 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate is sourced from PubChem (CID 92864132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).