(Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate

C17H30N2O3 — CID 118753798

IUPAC(Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate
SMILESCC1(C)C[C@@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C17H30N2O3/c1-17(2)12-13(17)15(20)18-14(16(21)22)10-8-6-7-9-11-19(3,4)5/h10,13H,6-9,11-12H2,1-5H3,(H-,18,20,21,22)/b14-10-/t13-/m1/s1
InChIKeyNOSQAJGISWGCEY-JFBXQDQPSA-N
MW310.44 g/mol
LogP1.05
Rot. Bonds9

About (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate

(Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate (PubChem CID 118753798) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate.

Molecular Properties

Compound Name(Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate
PubChem CID118753798
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name(Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate
SMILESCC1(C)C[C@@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C17H30N2O3/c1-17(2)12-13(17)15(20)18-14(16(21)22)10-8-6-7-9-11-19(3,4)5/h10,13H,6-9,11-12H2,1-5H3,(H-,18,20,21,22)/b14-10-/t13-/m1/s1
InChIKeyNOSQAJGISWGCEY-JFBXQDQPSA-N
XLogP1.05
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.05
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate?
The IUPAC name of (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate (CID 118753798) is (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate.
What is the SMILES notation for (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate?
The canonical SMILES for (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate is CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)C)C(=O)[O-].
What is the InChIKey of (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate?
The InChIKey is NOSQAJGISWGCEY-JFBXQDQPSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-17(2)12-13(17)15(20)18-14(16(21)22)10-8-6-7-9-11-19(3,4)5/h10,13H,6-9,11-12H2,1-5H3,(H-,18,20,21,22)/b14-10-/t13-/m1/s1.
What are the key properties of (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate?
(Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate has a molecular weight of 310.44 g/mol, XLogP of 1.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-8-(trimethylazaniumyl)oct-2-enoate is sourced from PubChem (CID 118753798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).