methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate

C7H8BrNO3 — CID 130622392

IUPACmethyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)C#CBr
InChIInChI=1S/C7H8BrNO3/c1-5(7(11)12-2)9-6(10)3-4-8/h5H,1-2H3,(H,9,10)/t5-/m1/s1
InChIKeyZKWMXCUANHGPGJ-RXMQYKEDSA-N
MW234.05 g/mol
LogP0.02
Rot. Bonds2

About methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate

methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate (PubChem CID 130622392) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate
PubChem CID130622392
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Namemethyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)C#CBr
InChIInChI=1S/C7H8BrNO3/c1-5(7(11)12-2)9-6(10)3-4-8/h5H,1-2H3,(H,9,10)/t5-/m1/s1
InChIKeyZKWMXCUANHGPGJ-RXMQYKEDSA-N
XLogP0.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-Methyl 2-acetamidopropanoate
CID 6951030
ethyl N-acetyl-l-alaninate
CID 11805045
Methyl 2-acetamidopropanoate
CID 520278
(R)-Methyl 2-acetamidopropanoate
CID 6951031
2-Acetylaminopropionic acid ethyl ester
CID 11008202
Methyl 2-(propanoylamino)propanoate
CID 23277868
Methyl 2-(prop-2-ynoylamino)propanoate
CID 61501974
N-bromoacetylalanine ethyl ester
CID 93817109
methyl (2S)-2-[(2-bromoacetyl)amino]propanoate
CID 10977090
ethyl (2R)-2-acetamidopropanoate
CID 12258754
methyl (2R)-2-[(2-bromoacetyl)amino]propanoate
CID 15674446
methyl (2S)-2-(prop-2-ynoylamino)propanoate
CID 45086688

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate?
The IUPAC name of methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate (CID 130622392) is methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate.
What is the SMILES notation for methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate?
The canonical SMILES for methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate is COC(=O)[C@@H](C)NC(=O)C#CBr.
What is the InChIKey of methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate?
The InChIKey is ZKWMXCUANHGPGJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H8BrNO3/c1-5(7(11)12-2)9-6(10)3-4-8/h5H,1-2H3,(H,9,10)/t5-/m1/s1.
What are the key properties of methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate?
methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate has a molecular weight of 234.05 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate is sourced from PubChem (CID 130622392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).