3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid

C10H16N2O4 — CID 134329095

IUPAC3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-7(13)12-10(2,3)9(16)11-6-5-8(14)15/h4H,1,5-6H2,2-3H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyYPUBCGIDHABZOB-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.34
Rot. Bonds6

About 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid

3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid (PubChem CID 134329095) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
PubChem CID134329095
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-7(13)12-10(2,3)9(16)11-6-5-8(14)15/h4H,1,5-6H2,2-3H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyYPUBCGIDHABZOB-UHFFFAOYSA-N
XLogP-0.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid (CID 134329095) is 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid?
The InChIKey is YPUBCGIDHABZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-4-7(13)12-10(2,3)9(16)11-6-5-8(14)15/h4H,1,5-6H2,2-3H3,(H,11,16)(H,12,13)(H,14,15).
What are the key properties of 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid?
3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 134329095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).