2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid

C12H22N2O3 — CID 43619876

IUPAC2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid
SMILESC=CCNC(=O)C(C)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-7-12(4,11(16)17)14-9(3)10(15)13-8-6-2/h6,9,14H,2,5,7-8H2,1,3-4H3,(H,13,15)(H,16,17)
InChIKeyFFQPYZKBYDXURL-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.91
Rot. Bonds8

About 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid

2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid (PubChem CID 43619876) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid
PubChem CID43619876
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid
SMILESC=CCNC(=O)C(C)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-7-12(4,11(16)17)14-9(3)10(15)13-8-6-2/h6,9,14H,2,5,7-8H2,1,3-4H3,(H,13,15)(H,16,17)
InChIKeyFFQPYZKBYDXURL-UHFFFAOYSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid (CID 43619876) is 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid is C=CCNC(=O)C(C)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid?
The InChIKey is FFQPYZKBYDXURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-12(4,11(16)17)14-9(3)10(15)13-8-6-2/h6,9,14H,2,5,7-8H2,1,3-4H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid?
2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 43619876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).