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

C12H22N2O3 — CID 62825851

IUPAC3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)N(CC)C(C)CC(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-7-13-12(17)10(4)14(6-2)9(3)8-11(15)16/h5,9-10H,1,6-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyUQOBITSEPYPGTJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.86
Rot. Bonds8

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

3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (PubChem CID 62825851) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
PubChem CID62825851
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)N(CC)C(C)CC(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-7-13-12(17)10(4)14(6-2)9(3)8-11(15)16/h5,9-10H,1,6-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyUQOBITSEPYPGTJ-UHFFFAOYSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.86
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

(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
CID 140980370
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 140980371
3-[2-(2-Aminopropanoylamino)propanoylamino]butanoic acid
CID 129902010
(1-Amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
CID 21262198
(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
CID 58637736
(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid
CID 58637774
(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
CID 59882216
Carbanide;[1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]-methylazanide;yttrium
CID 59971091
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
2-(Dimethylamino)-3-(prop-2-enoylamino)pentanoic acid
CID 87270007
3-Aminopropanoic acid;2-(prop-2-enylamino)propanamide
CID 87492445
3-Aminopropanoic acid;2-(prop-2-enylamino)acetamide
CID 87493983

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (CID 62825851) is 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is C=CCNC(=O)C(C)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The InChIKey is UQOBITSEPYPGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-13-12(17)10(4)14(6-2)9(3)8-11(15)16/h5,9-10H,1,6-8H2,2-4H3,(H,13,17)(H,15,16).
What are the key properties of 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.86, 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]butanoic acid is sourced from PubChem (CID 62825851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).