(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid

C25H47NO4 — CID 151267787

IUPAC(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23(25(29)30)20-21-24(27)28/h9-10,23,26H,2-8,11-22H2,1H3,(H,27,28)(H,29,30)/b10-9-/t23-/m0/s1
InChIKeyNVSAPGOHHCPORY-AXKWSIDASA-N
MW425.65 g/mol
LogP6.71
Rot. Bonds23

About (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid

(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid (PubChem CID 151267787) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
PubChem CID151267787
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23(25(29)30)20-21-24(27)28/h9-10,23,26H,2-8,11-22H2,1H3,(H,27,28)(H,29,30)/b10-9-/t23-/m0/s1
InChIKeyNVSAPGOHHCPORY-AXKWSIDASA-N
XLogP6.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.71
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

(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid (CID 151267787) is (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid is CCCCCCCC/C=C\CCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid?
The InChIKey is NVSAPGOHHCPORY-AXKWSIDASA-N. The full InChI is InChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23(25(29)30)20-21-24(27)28/h9-10,23,26H,2-8,11-22H2,1H3,(H,27,28)(H,29,30)/b10-9-/t23-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid?
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid has a molecular weight of 425.65 g/mol, XLogP of 6.71, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid is sourced from PubChem (CID 151267787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).