3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid

C9H14N2O3 — CID 43466719

IUPAC3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid
SMILESC#CCNC(=O)C(C)NCCC(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-11-9(14)7(2)10-6-4-8(12)13/h1,7,10H,4-6H2,2H3,(H,11,14)(H,12,13)
InChIKeyGIJPRBFJXZUMKM-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.81
Rot. Bonds6

About 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid

3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid (PubChem CID 43466719) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid
PubChem CID43466719
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid
SMILESC#CCNC(=O)C(C)NCCC(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-11-9(14)7(2)10-6-4-8(12)13/h1,7,10H,4-6H2,2H3,(H,11,14)(H,12,13)
InChIKeyGIJPRBFJXZUMKM-UHFFFAOYSA-N
XLogP-0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethylamino)-N-prop-2-ynylpropanamide
CID 62140900
2-[2-(diethylamino)ethylamino]-N-prop-2-ynylpropanamide
CID 43112763
2-[2-(2-hydroxyethoxy)ethylamino]-N-prop-2-ynylpropanamide
CID 60720256
2-[(5-hydroxy-4-methylpentyl)amino]-N-prop-2-ynylpropanamide
CID 106160085
3-[[(2R)-2-(carboxymethylamino)propanoyl]amino]propanoic acid
CID 88998079
2-[2-[ethyl(propyl)amino]ethylamino]-N-prop-2-ynylpropanamide
CID 114133454
2-(2-methylprop-2-enylamino)-N-prop-2-ynylpropanamide
CID 114616816
2-[2-(cyclopenten-1-yl)ethylamino]-N-prop-2-ynylpropanamide
CID 103843115
3-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 43466733
N-ethyl-2-(prop-2-ynylamino)propanamide
CID 43086396
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-prop-2-ynylpropanamide
CID 43113233
2-[(4-hydroxy-2-methylbutyl)amino]-N-prop-2-ynylpropanamide
CID 66107036

Frequently Asked Questions

What is the IUPAC name of 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid (CID 43466719) is 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid is C#CCNC(=O)C(C)NCCC(=O)O.
What is the InChIKey of 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is GIJPRBFJXZUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-11-9(14)7(2)10-6-4-8(12)13/h1,7,10H,4-6H2,2H3,(H,11,14)(H,12,13).
What are the key properties of 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid?
3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 43466719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).