2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid

C11H20N2O3 — CID 79277550

IUPAC2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CCC(=O)NC(C)C)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-6-13(8-11(15)16)7-5-10(14)12-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,14)(H,15,16)
InChIKeyKKAXLHBILXWXBX-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.47
Rot. Bonds8

About 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid

2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid (PubChem CID 79277550) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid
PubChem CID79277550
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CCC(=O)NC(C)C)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-6-13(8-11(15)16)7-5-10(14)12-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,14)(H,15,16)
InChIKeyKKAXLHBILXWXBX-UHFFFAOYSA-N
XLogP0.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]acetic acid
CID 62626788
2-[(2-amino-2-oxoethyl)-[3-oxo-3-(propan-2-ylamino)propyl]amino]acetic acid
CID 107440146
2-[2-methoxyethyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]acetic acid
CID 62626971
2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276238
2-[2-propan-2-yloxyethyl(prop-2-enyl)amino]acetic acid
CID 79277607
2-[2-propan-2-ylsulfonylethyl(prop-2-enyl)amino]acetic acid
CID 106727614
2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid
CID 82042130
2-[butyl(prop-2-enyl)amino]acetic acid
CID 79277573
2-[[2-(2-acetylhydrazinyl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276331
2-[acetyl(prop-2-enyl)amino]-N-propan-2-ylacetamide
CID 113158494
2-[prop-2-enyl(2-pyrrolidin-1-ylethyl)amino]acetic acid
CID 79275387
3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82327043

Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid (CID 79277550) is 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid is C=CCN(CCC(=O)NC(C)C)CC(=O)O.
What is the InChIKey of 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid?
The InChIKey is KKAXLHBILXWXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-6-13(8-11(15)16)7-5-10(14)12-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,14)(H,15,16).
What are the key properties of 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid?
2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid has a molecular weight of 228.29 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).