2-[[(E)-undec-2-enoyl]amino]pentanedioic acid

C16H27NO5 — CID 90258065

IUPAC2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
SMILESCCCCCCCC/C=C/C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h9-10,13H,2-8,11-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b10-9+
InChIKeyIFCSMZAZACIHFE-MDZDMXLPSA-N
MW313.39 g/mol
LogP2.73
Rot. Bonds13

About 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid

2-[[(E)-undec-2-enoyl]amino]pentanedioic acid (PubChem CID 90258065) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
PubChem CID90258065
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
SMILESCCCCCCCC/C=C/C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h9-10,13H,2-8,11-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b10-9+
InChIKeyIFCSMZAZACIHFE-MDZDMXLPSA-N
XLogP2.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-hept-2-enoyl]amino]pentanedioic acid
CID 90258545
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
5-amino-2-[[(E)-hex-2-enoyl]amino]-5-oxopentanoic acid
CID 90241552

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid (CID 90258065) is 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid is CCCCCCCC/C=C/C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid?
The InChIKey is IFCSMZAZACIHFE-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H27NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h9-10,13H,2-8,11-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b10-9+.
What are the key properties of 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid?
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid has a molecular weight of 313.39 g/mol, XLogP of 2.73, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-undec-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 90258065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).