4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid

C11H18N2O4 — CID 134329085

IUPAC4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-8(14)13-11(2,3)10(17)12-7-5-6-9(15)16/h4H,1,5-7H2,2-3H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyKKFWFUGICQXGAI-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.05
Rot. Bonds7

About 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid

4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (PubChem CID 134329085) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
PubChem CID134329085
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-8(14)13-11(2,3)10(17)12-7-5-6-9(15)16/h4H,1,5-7H2,2-3H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyKKFWFUGICQXGAI-UHFFFAOYSA-N
XLogP0.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (CID 134329085) is 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The InChIKey is KKFWFUGICQXGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-8(14)13-11(2,3)10(17)12-7-5-6-9(15)16/h4H,1,5-7H2,2-3H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 134329085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).