sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate

C14H22NNaO3 — CID 23697009

IUPACsodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
SMILESCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C14H23NO3.Na/c1-4-5-6-7-8-11(13(17)18)15-12(16)10-9-14(10,2)3;/h8,10H,4-7,9H2,1-3H3,(H,15,16)(H,17,18);/q;+1/p-1/b11-8-;
InChIKeySHGIWMDKBVIUDK-MKFZHGHUSA-M
MW275.32 g/mol
LogP-1.63
Rot. Bonds7

About sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate

sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate (PubChem CID 23697009) has the molecular formula C14H22NNaO3 and a molecular weight of 275.32 g/mol. Its IUPAC name is sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
PubChem CID23697009
Molecular FormulaC14H22NNaO3
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Namesodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
SMILESCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C14H23NO3.Na/c1-4-5-6-7-8-11(13(17)18)15-12(16)10-9-14(10,2)3;/h8,10H,4-7,9H2,1-3H3,(H,15,16)(H,17,18);/q;+1/p-1/b11-8-;
InChIKeySHGIWMDKBVIUDK-MKFZHGHUSA-M
XLogP-1.63
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 5-1.63
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'}

Analyze sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
CID 23694958
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
CID 173371665
2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid
CID 54023373
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
CID 57285940
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
CID 88509511
ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
CID 67298182
sodium (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
CID 45480603
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 19878114
(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
CID 45480604
(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
CID 139025887
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
CID 19878168

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate?
The IUPAC name of sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate (CID 23697009) is sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate.
What is the SMILES notation for sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate?
The canonical SMILES for sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate is CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate?
The InChIKey is SHGIWMDKBVIUDK-MKFZHGHUSA-M. The full InChI is InChI=1S/C14H23NO3.Na/c1-4-5-6-7-8-11(13(17)18)15-12(16)10-9-14(10,2)3;/h8,10H,4-7,9H2,1-3H3,(H,15,16)(H,17,18);/q;+1/p-1/b11-8-;.
What are the key properties of sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate?
sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate has a molecular weight of 275.32 g/mol, XLogP of -1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate is sourced from PubChem (CID 23697009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).