(2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid

C20H36N2O3 — CID 171120690

IUPAC(2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C20H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h6-7,9-10,18H,2-5,8,11-17,21H2,1H3,(H,22,23)(H,24,25)/b7-6-,10-9-/t18-/m0/s1
InChIKeyKWVQXGZFFMOVRU-RKRHOQAZSA-N
MW352.52 g/mol
LogP3.94
Rot. Bonds16

About (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid (PubChem CID 171120690) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid
PubChem CID171120690
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name(2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C20H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h6-7,9-10,18H,2-5,8,11-17,21H2,1H3,(H,22,23)(H,24,25)/b7-6-,10-9-/t18-/m0/s1
InChIKeyKWVQXGZFFMOVRU-RKRHOQAZSA-N
XLogP3.94
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid (CID 171120690) is (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid is CCCCC/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid?
The InChIKey is KWVQXGZFFMOVRU-RKRHOQAZSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h6-7,9-10,18H,2-5,8,11-17,21H2,1H3,(H,22,23)(H,24,25)/b7-6-,10-9-/t18-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid has a molecular weight of 352.52 g/mol, XLogP of 3.94, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(5Z,8Z)-tetradeca-5,8-dienoyl]amino]hexanoic acid is sourced from PubChem (CID 171120690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).