methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate

C13H16BrNO3 — CID 15432216

IUPACmethyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](Br)c1ccc(C)cc1
InChIInChI=1S/C13H16BrNO3/c1-8-4-6-10(7-5-8)11(14)12(16)15-9(2)13(17)18-3/h4-7,9,11H,1-3H3,(H,15,16)/t9-,11+/m0/s1
InChIKeyJOOLRFDPUQZDPT-GXSJLCMTSA-N
MW314.18 g/mol
LogP2.11
Rot. Bonds4

About methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 15432216) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
PubChem CID15432216
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](Br)c1ccc(C)cc1
InChIInChI=1S/C13H16BrNO3/c1-8-4-6-10(7-5-8)11(14)12(16)15-9(2)13(17)18-3/h4-7,9,11H,1-3H3,(H,15,16)/t9-,11+/m0/s1
InChIKeyJOOLRFDPUQZDPT-GXSJLCMTSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
CID 102252319
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267
methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 101154200
3-amino-2-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 106113248
3-amino-2-methoxy-N-[1-(4-methylphenyl)ethyl]propanamide
CID 106111839
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate (CID 15432216) is methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](Br)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate?
The InChIKey is JOOLRFDPUQZDPT-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-4-6-10(7-5-8)11(14)12(16)15-9(2)13(17)18-3/h4-7,9,11H,1-3H3,(H,15,16)/t9-,11+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 314.18 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 15432216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).