(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid

C25H46N2O4 — CID 171116799

IUPAC(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C25H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h9-10,22H,2-8,11-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/b10-9-/t22-/m0/s1
InChIKeyXIMBHGPKJTYMGN-DYYZXQNHSA-N
MW438.65 g/mol
LogP5.64
Rot. Bonds22

About (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid (PubChem CID 171116799) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
PubChem CID171116799
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C25H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h9-10,22H,2-8,11-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/b10-9-/t22-/m0/s1
InChIKeyXIMBHGPKJTYMGN-DYYZXQNHSA-N
XLogP5.64
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
CID 175770301
CID 175770301
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid (CID 171116799) is (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is XIMBHGPKJTYMGN-DYYZXQNHSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h9-10,22H,2-8,11-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/b10-9-/t22-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 438.65 g/mol, XLogP of 5.64, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171116799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).