5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid

C9H14N2O4 — CID 62685356

IUPAC5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid
SMILESC=CCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2,6H,1,3-5H2,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyKIHQUKSZVHCMQB-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.60
Rot. Bonds7

About 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid

5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid (PubChem CID 62685356) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid
PubChem CID62685356
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid
SMILESC=CCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2,6H,1,3-5H2,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyKIHQUKSZVHCMQB-UHFFFAOYSA-N
XLogP-0.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid
CID 140902711
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
5-amino-5-oxo-2-(prop-1-en-2-ylamino)pentanoic acid
CID 142578734

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid (CID 62685356) is 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid is C=CCC(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid?
The InChIKey is KIHQUKSZVHCMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2,6H,1,3-5H2,(H2,10,12)(H,11,13)(H,14,15).
What are the key properties of 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid?
5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 62685356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).