(2S)-2-(3-bromoprop-2-ynoylamino)propanamide

C6H7BrN2O2 — CID 130649391

IUPAC(2S)-2-(3-bromoprop-2-ynoylamino)propanamide
SMILESC[C@H](NC(=O)C#CBr)C(N)=O
InChIInChI=1S/C6H7BrN2O2/c1-4(6(8)11)9-5(10)2-3-7/h4H,1H3,(H2,8,11)(H,9,10)/t4-/m0/s1
InChIKeyGSKUVSKYENXXBK-BYPYZUCNSA-N
MW219.04 g/mol
LogP-0.67
Rot. Bonds2

About (2S)-2-(3-bromoprop-2-ynoylamino)propanamide

(2S)-2-(3-bromoprop-2-ynoylamino)propanamide (PubChem CID 130649391) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is (2S)-2-(3-bromoprop-2-ynoylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-bromoprop-2-ynoylamino)propanamide
PubChem CID130649391
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name(2S)-2-(3-bromoprop-2-ynoylamino)propanamide
SMILESC[C@H](NC(=O)C#CBr)C(N)=O
InChIInChI=1S/C6H7BrN2O2/c1-4(6(8)11)9-5(10)2-3-7/h4H,1H3,(H2,8,11)(H,9,10)/t4-/m0/s1
InChIKeyGSKUVSKYENXXBK-BYPYZUCNSA-N
XLogP-0.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromoprop-2-ynoylamino)propanamide?
The IUPAC name of (2S)-2-(3-bromoprop-2-ynoylamino)propanamide (CID 130649391) is (2S)-2-(3-bromoprop-2-ynoylamino)propanamide.
What is the SMILES notation for (2S)-2-(3-bromoprop-2-ynoylamino)propanamide?
The canonical SMILES for (2S)-2-(3-bromoprop-2-ynoylamino)propanamide is C[C@H](NC(=O)C#CBr)C(N)=O.
What is the InChIKey of (2S)-2-(3-bromoprop-2-ynoylamino)propanamide?
The InChIKey is GSKUVSKYENXXBK-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-4(6(8)11)9-5(10)2-3-7/h4H,1H3,(H2,8,11)(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-(3-bromoprop-2-ynoylamino)propanamide?
(2S)-2-(3-bromoprop-2-ynoylamino)propanamide has a molecular weight of 219.04 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromoprop-2-ynoylamino)propanamide is sourced from PubChem (CID 130649391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).