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

C12H14BrNO3 — CID 163108516

IUPACmethyl (2S)-2-[(4-bromobenzoyl)amino]butanoate
SMILESCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C12H14BrNO3/c1-3-10(12(16)17-2)14-11(15)8-4-6-9(13)7-5-8/h4-7,10H,3H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyFDVBSCHZYUDOCB-JTQLQIEISA-N
MW300.15 g/mol
LogP2.13
Rot. Bonds4

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

methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate (PubChem CID 163108516) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromobenzoyl)amino]butanoate
PubChem CID163108516
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (2S)-2-[(4-bromobenzoyl)amino]butanoate
SMILESCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C12H14BrNO3/c1-3-10(12(16)17-2)14-11(15)8-4-6-9(13)7-5-8/h4-7,10H,3H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyFDVBSCHZYUDOCB-JTQLQIEISA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl hippurate
CID 14566
2-Bromohippuric acid
CID 133721
Ethyl Hippurate
CID 226558
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
3-bromo-N-propylbenzamide
CID 3118655
N-(Tetrahydro-2-oxo-3-furanyl)benzamide
CID 97839
N-benzoyl-D-alanine
CID 91514
N-(2-aminoethyl)-4-bromobenzamide
CID 10847785
2-((4-Bromophenyl)formamido)acetic acid
CID 736919
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate?
The IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate (CID 163108516) is methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate is CC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate?
The InChIKey is FDVBSCHZYUDOCB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-10(12(16)17-2)14-11(15)8-4-6-9(13)7-5-8/h4-7,10H,3H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate?
methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate has a molecular weight of 300.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate is sourced from PubChem (CID 163108516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).