(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid

C19H26N2O6 — CID 146817209

IUPAC(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid
SMILESNC(=O)CC[C@H](NC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(=O)CCC(=O)O
InChIInChI=1S/C19H26N2O6/c20-17(23)9-7-15(16(22)8-10-18(24)25)21-19(26)27-11-14-12-5-3-1-2-4-6-13(12)14/h12-15H,3-11H2,(H2,20,23)(H,21,26)(H,24,25)/t12-,13+,14?,15-/m0/s1
InChIKeySBIIBBGGRSJCBO-IXXDHKBRSA-N
MW378.43 g/mol
LogP1.22
Rot. Bonds10

About (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid

(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid (PubChem CID 146817209) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid.

Molecular Properties

Compound Name(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid
PubChem CID146817209
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid
SMILESNC(=O)CC[C@H](NC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(=O)CCC(=O)O
InChIInChI=1S/C19H26N2O6/c20-17(23)9-7-15(16(22)8-10-18(24)25)21-19(26)27-11-14-12-5-3-1-2-4-6-13(12)14/h12-15H,3-11H2,(H2,20,23)(H,21,26)(H,24,25)/t12-,13+,14?,15-/m0/s1
InChIKeySBIIBBGGRSJCBO-IXXDHKBRSA-N
XLogP1.22
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid?
The IUPAC name of (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid (CID 146817209) is (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid.
What is the SMILES notation for (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid?
The canonical SMILES for (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid is NC(=O)CC[C@H](NC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(=O)CCC(=O)O.
What is the InChIKey of (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid?
The InChIKey is SBIIBBGGRSJCBO-IXXDHKBRSA-N. The full InChI is InChI=1S/C19H26N2O6/c20-17(23)9-7-15(16(22)8-10-18(24)25)21-19(26)27-11-14-12-5-3-1-2-4-6-13(12)14/h12-15H,3-11H2,(H2,20,23)(H,21,26)(H,24,25)/t12-,13+,14?,15-/m0/s1.
What are the key properties of (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid?
(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid has a molecular weight of 378.43 g/mol, XLogP of 1.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid is sourced from PubChem (CID 146817209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).