3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid

C10H18N2O3 — CID 79896863

IUPAC3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC(=O)NC(C)C
InChIInChI=1S/C10H18N2O3/c1-4-12(6-5-10(14)15)7-9(13)11-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyGURHUDPFFIZSON-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.43
Rot. Bonds6

About 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid

3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid (PubChem CID 79896863) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid
PubChem CID79896863
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC(=O)NC(C)C
InChIInChI=1S/C10H18N2O3/c1-4-12(6-5-10(14)15)7-9(13)11-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyGURHUDPFFIZSON-UHFFFAOYSA-N
XLogP0.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-cyanoethyl(ethyl)amino]-N-propan-2-ylacetamide
CID 60646285
3-[bis(2-methylpropyl)amino]prop-2-enoic acid
CID 79896068
2-[carbamoyl(ethyl)amino]-N-propan-2-ylacetamide
CID 60703127
3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
CID 79896869
3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821282
2-[ethyl-(5-hydrazinyl-5-oxopentan-2-yl)amino]-N-propan-2-ylacetamide
CID 55214049
N-propan-2-ylpropanamide;dihydrochloride
CID 172679019
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-3-methylbutanoic acid
CID 79010051
2-[acetyl(prop-2-enyl)amino]-N-propan-2-ylacetamide
CID 113158494
ethyl N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate
CID 60652174
3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid
CID 79897297

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid?
The IUPAC name of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid (CID 79896863) is 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid.
What is the SMILES notation for 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid?
The canonical SMILES for 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid is CCN(C=CC(=O)O)CC(=O)NC(C)C.
What is the InChIKey of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid?
The InChIKey is GURHUDPFFIZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-12(6-5-10(14)15)7-9(13)11-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid?
3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid is sourced from PubChem (CID 79896863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).