3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

C11H20N2O3 — CID 61009671

IUPAC3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)N(CC)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-7-12-11(16)9(3)13(5-2)8-6-10(14)15/h4,9H,1,5-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyYKMUNGUJGCYUHP-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.47
Rot. Bonds8

About 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (PubChem CID 61009671) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
PubChem CID61009671
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)N(CC)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-7-12-11(16)9(3)13(5-2)8-6-10(14)15/h4,9H,1,5-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyYKMUNGUJGCYUHP-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

Antibiotic A 19009
CID 6439822
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18651668
3-[[2-[2-Methylpropyl(propan-2-yl)amino]acetyl]amino]propanoic acid
CID 23588175
(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
CID 58637736
(2S)-2-(methylamino)-3-(prop-2-enylamino)propanoic acid
CID 59882209
(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
CID 59882216
3-[2-(1,4,7,10-Tetrazacyclododec-1-yl)propanoylamino]propanoic acid
CID 67605679
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
3-Aminopropanoic acid;2-(prop-2-enylamino)propanamide
CID 87492445
3-Aminopropanoic acid;2-(prop-2-enylamino)acetamide
CID 87493983
[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
CID 87757841
2-Amino-3-(prop-2-enoylamino)propanoic acid
CID 88297063

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (CID 61009671) is 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is C=CCNC(=O)C(C)N(CC)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is YKMUNGUJGCYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-7-12-11(16)9(3)13(5-2)8-6-10(14)15/h4,9H,1,5-8H2,2-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic 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 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 61009671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).