3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid

C9H16N2O3 — CID 79897297

IUPAC3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid
SMILESCCCNC(=O)CN(C)C=CC(=O)O
InChIInChI=1S/C9H16N2O3/c1-3-5-10-8(12)7-11(2)6-4-9(13)14/h4,6H,3,5,7H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyKZCNVIQLVNESFW-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.04
Rot. Bonds6

About 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid

3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid (PubChem CID 79897297) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid
PubChem CID79897297
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid
SMILESCCCNC(=O)CN(C)C=CC(=O)O
InChIInChI=1S/C9H16N2O3/c1-3-5-10-8(12)7-11(2)6-4-9(13)14/h4,6H,3,5,7H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyKZCNVIQLVNESFW-UHFFFAOYSA-N
XLogP0.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
CID 79896595
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
CID 79896599
2-[methyl(3-oxopropyl)amino]-N-propylacetamide
CID 63040548
3-[5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917922
2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pentanoic acid
CID 83041705
2-[acetyl(propan-2-yl)amino]-N-propylacetamide
CID 113158097
(E)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-3-phenylprop-2-enamide
CID 7972275
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554
(E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid
CID 60948489
trifluoro-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]boranuide
CID 63703325
2-hydroxy-N,2-dimethyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 103429649
2-[ethyl(propyl)amino]-N-propylacetamide
CID 135183244

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid?
The IUPAC name of 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid (CID 79897297) is 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid?
The canonical SMILES for 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid is CCCNC(=O)CN(C)C=CC(=O)O.
What is the InChIKey of 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid?
The InChIKey is KZCNVIQLVNESFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-5-10-8(12)7-11(2)6-4-9(13)14/h4,6H,3,5,7H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid?
3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid is sourced from PubChem (CID 79897297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).