3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid

C10H18N2O3 — CID 64897283

IUPAC3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(C(=O)C(N)CC(=O)O)C(C)C
InChIInChI=1S/C10H18N2O3/c1-4-5-12(7(2)3)10(15)8(11)6-9(13)14/h4,7-8H,1,5-6,11H2,2-3H3,(H,13,14)
InChIKeyPIPDDJSIYHZULI-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.21
Rot. Bonds6

About 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid

3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid (PubChem CID 64897283) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
PubChem CID64897283
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(C(=O)C(N)CC(=O)O)C(C)C
InChIInChI=1S/C10H18N2O3/c1-4-5-12(7(2)3)10(15)8(11)6-9(13)14/h4,7-8H,1,5-6,11H2,2-3H3,(H,13,14)
InChIKeyPIPDDJSIYHZULI-UHFFFAOYSA-N
XLogP0.21
TPSA83.63 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 ≤ 50.21
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

N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
2-[1-(3-Methyl-2-butenyl)-3-oxo-2-piperazinyl]acetic acid
CID 2997442
(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
CID 18649335
(3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 18655390
3-Amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
CID 19804620
(3S)-4-amino-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 53965358
3-[2-[Butanoyl(methyl)amino]propanoylamino]-4-(methylamino)-4-oxobutanoic acid
CID 59889354
3-Amino-4-[methyl(3-methylbutyl)amino]-4-oxobutanoic acid
CID 64894369
3-Amino-4-(diethylamino)-4-oxobutanoic acid
CID 64894865
3-Amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64894890
3-Amino-4-[methyl(propyl)amino]-4-oxobutanoic acid
CID 64895077
3-Amino-4-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 64895450

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid (CID 64897283) is 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid is C=CCN(C(=O)C(N)CC(=O)O)C(C)C.
What is the InChIKey of 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
The InChIKey is PIPDDJSIYHZULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-5-12(7(2)3)10(15)8(11)6-9(13)14/h4,7-8H,1,5-6,11H2,2-3H3,(H,13,14).
What are the key properties of 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid is sourced from PubChem (CID 64897283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).