(2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid

C15H22N2O4 — CID 138376561

IUPAC(2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h3-4,6-9,12H,2,5,10-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)/b4-3-,7-6-,9-8+/t12-/m0/s1
InChIKeyMFDQKHCMUMALFO-QCDNFJNUSA-N
MW294.35 g/mol
LogP1.29
Rot. Bonds10

About (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid (PubChem CID 138376561) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid
PubChem CID138376561
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h3-4,6-9,12H,2,5,10-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)/b4-3-,7-6-,9-8+/t12-/m0/s1
InChIKeyMFDQKHCMUMALFO-QCDNFJNUSA-N
XLogP1.29
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
N-arachidonoyl glutamine
CID 52922070
gamma-L-glutaminyl-3,4-benzoquinone
CID 193125
N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate
CID 134820072
(2S)-5-amino-2-[[(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-5-oxopentanoic acid
CID 44438298
((2E,4E,7Z)-deca-2,4,7-trienoyl)-L-glutamine
CID 138376559
Boletocrocin G
CID 100927527
(E,2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylhex-4-enoic acid
CID 163194956
L-N-(3-methylhex-2-enoyl)-glutamine
CID 87730065
5-Amino-2-(icosa-5,8,11,14-tetraenoylamino)-5-oxopentanoic acid
CID 75955263
N-Docosahexaenoyl glutamine
CID 52922073
Sorboylglutamin
CID 13871740

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid (CID 138376561) is (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid is CC/C=C\C/C=C\C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid?
The InChIKey is MFDQKHCMUMALFO-QCDNFJNUSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h3-4,6-9,12H,2,5,10-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)/b4-3-,7-6-,9-8+/t12-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 138376561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).