(2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid

C13H18N2O4 — CID 140902711

IUPAC(2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid
SMILESC=C/C=C(\C=C)CC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-5-9(4-2)8-12(17)15-10(13(18)19)6-7-11(14)16/h3-5,10H,1-2,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/b9-5+/t10-/m0/s1
InChIKeyFLYGPMSDHGYXPL-CYNRKNSPSA-N
MW266.30 g/mol
LogP0.51
Rot. Bonds9

About (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid (PubChem CID 140902711) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid
PubChem CID140902711
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid
SMILESC=C/C=C(\C=C)CC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-5-9(4-2)8-12(17)15-10(13(18)19)6-7-11(14)16/h3-5,10H,1-2,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/b9-5+/t10-/m0/s1
InChIKeyFLYGPMSDHGYXPL-CYNRKNSPSA-N
XLogP0.51
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid
CID 62685356
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
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
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(prop-1-en-2-ylamino)pentanoic acid
CID 142578734

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid (CID 140902711) is (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid is C=C/C=C(\C=C)CC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid?
The InChIKey is FLYGPMSDHGYXPL-CYNRKNSPSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-5-9(4-2)8-12(17)15-10(13(18)19)6-7-11(14)16/h3-5,10H,1-2,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/b9-5+/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 140902711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).