(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid

C15H26N2O4 — CID 78582603

IUPAC(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)O[C@@H]1/C=C\CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h4,8,12-13H,1-3,5-7,9-11,16H2,(H,17,20)(H,18,19)/b8-4-/t12-,13+/m1/s1
InChIKeyRIPRFLAPFPCYBY-FTBGMHHGSA-N
MW298.38 g/mol
LogP2.18
Rot. Bonds7

About (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid

(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid (PubChem CID 78582603) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
PubChem CID78582603
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)O[C@@H]1/C=C\CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h4,8,12-13H,1-3,5-7,9-11,16H2,(H,17,20)(H,18,19)/b8-4-/t12-,13+/m1/s1
InChIKeyRIPRFLAPFPCYBY-FTBGMHHGSA-N
XLogP2.18
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
CID 90184299
[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
(2S)-2-amino-6-(cyclopropyloxycarbonylamino)hexanoic acid
CID 90090745
[(1S,2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 169450345
3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid
CID 155273452
[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane
CID 178163439
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
CID 177126650
(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid
CID 137464720
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
2-amino-6-(cyclopropylamino)hexanoic acid
CID 67330601
(2S)-2-amino-6-(3,4-dihydro-2H-pyrrole-2-carbonylamino)hexanoic acid
CID 51055212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid (CID 78582603) is (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid is N[C@@H](CCCCNC(=O)O[C@@H]1/C=C\CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid?
The InChIKey is RIPRFLAPFPCYBY-FTBGMHHGSA-N. The full InChI is InChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h4,8,12-13H,1-3,5-7,9-11,16H2,(H,17,20)(H,18,19)/b8-4-/t12-,13+/m1/s1.
What are the key properties of (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid?
(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid has a molecular weight of 298.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 78582603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).