(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid

C15H26N2O4 — CID 177126650

IUPAC(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)C(=O)OC1C/C=C\CCCC1
InChIInChI=1S/C15H26N2O4/c16-12(14(18)19)9-6-10-13(17)15(20)21-11-7-4-2-1-3-5-8-11/h2,4,11-13H,1,3,5-10,16-17H2,(H,18,19)/b4-2-/t11?,12-,13?/m0/s1
InChIKeyVWUKLHKQNNKBSV-YDIAZXLISA-N
MW298.38 g/mol
LogP1.33
Rot. Bonds7

About (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid

(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid (PubChem CID 177126650) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
PubChem CID177126650
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)C(=O)OC1C/C=C\CCCC1
InChIInChI=1S/C15H26N2O4/c16-12(14(18)19)9-6-10-13(17)15(20)21-11-7-4-2-1-3-5-8-11/h2,4,11-13H,1,3,5-10,16-17H2,(H,18,19)/b4-2-/t11?,12-,13?/m0/s1
InChIKeyVWUKLHKQNNKBSV-YDIAZXLISA-N
XLogP1.33
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid
CID 148790368
cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate
CID 139939163
(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
CID 78582603
cyclopentyl 2-aminopentanoate
CID 61278203
2,6-diaminoheptanedioic acid
CID 865
cyclododecyl (2S)-2-amino-6-(dimethylamino)hexanoate
CID 146383810
[(3E)-cyclooct-3-en-1-yl] N-methylcarbamate
CID 153422557
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
cyclopentyl 2-amino-3-hydroxypropanoate
CID 61279213
2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid
CID 174991397
cyclohexyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 54480153
cyclohexyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909691

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid?
The IUPAC name of (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid (CID 177126650) is (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid?
The canonical SMILES for (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid is NC(CCC[C@H](N)C(=O)O)C(=O)OC1C/C=C\CCCC1.
What is the InChIKey of (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid?
The InChIKey is VWUKLHKQNNKBSV-YDIAZXLISA-N. The full InChI is InChI=1S/C15H26N2O4/c16-12(14(18)19)9-6-10-13(17)15(20)21-11-7-4-2-1-3-5-8-11/h2,4,11-13H,1,3,5-10,16-17H2,(H,18,19)/b4-2-/t11?,12-,13?/m0/s1.
What are the key properties of (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid?
(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 177126650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).