[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate

C9H13NO3 — CID 102519243

IUPAC[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate
SMILESC#CCNC(=O)[C@H](C)OC(=O)CC
InChIInChI=1S/C9H13NO3/c1-4-6-10-9(12)7(3)13-8(11)5-2/h1,7H,5-6H2,2-3H3,(H,10,12)/t7-/m0/s1
InChIKeyFGQHGVASQJSMAQ-ZETCQYMHSA-N
MW183.21 g/mol
LogP0.08
Rot. Bonds4

About [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate

[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate (PubChem CID 102519243) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate
PubChem CID102519243
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate
SMILESC#CCNC(=O)[C@H](C)OC(=O)CC
InChIInChI=1S/C9H13NO3/c1-4-6-10-9(12)7(3)13-8(11)5-2/h1,7H,5-6H2,2-3H3,(H,10,12)/t7-/m0/s1
InChIKeyFGQHGVASQJSMAQ-ZETCQYMHSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.08
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

[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] 2,2-diphenylacetate
CID 30535420
2-(2-aminoethoxy)-N-prop-2-ynylpropanamide
CID 62342840
2-[1-(methylamino)propan-2-yloxy]-N-prop-2-ynylpropanamide
CID 62337386
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
2-methyl-N-prop-2-ynylpentanamide
CID 60707067
methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate
CID 124583347
2-(3-aminopropoxy)-N-prop-2-ynylpropanamide
CID 62343650
2-(methoxyamino)-N-prop-2-ynylpropanamide
CID 60721257
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] propanoate
CID 7851109
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] propanoate
CID 8864955
1-propan-2-yl-3-prop-2-ynylurea
CID 14344955
(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid
CID 104876435

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate (CID 102519243) is [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate is C#CCNC(=O)[C@H](C)OC(=O)CC.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate?
The InChIKey is FGQHGVASQJSMAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-6-10-9(12)7(3)13-8(11)5-2/h1,7H,5-6H2,2-3H3,(H,10,12)/t7-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate?
[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate has a molecular weight of 183.21 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate is sourced from PubChem (CID 102519243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).