(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid

C14H23NO6S — CID 88509511

IUPAC(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C\CCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H23NO6S/c1-14(2)9-10(14)12(16)15-11(13(17)18)7-5-3-4-6-8-22(19,20)21/h7,10H,3-6,8-9H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21)/b11-7-
InChIKeyPCEUOBWEFSGFJJ-XFFZJAGNSA-N
MW333.41 g/mol
LogP1.57
Rot. Bonds9

About (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid

(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid (PubChem CID 88509511) has the molecular formula C14H23NO6S and a molecular weight of 333.41 g/mol. Its IUPAC name is (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
PubChem CID88509511
Molecular FormulaC14H23NO6S
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Name(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C\CCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H23NO6S/c1-14(2)9-10(14)12(16)15-11(13(17)18)7-5-3-4-6-8-22(19,20)21/h7,10H,3-6,8-9H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21)/b11-7-
InChIKeyPCEUOBWEFSGFJJ-XFFZJAGNSA-N
XLogP1.57
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
CID 57285940
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
CID 173371665
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid
CID 67919647
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 19878114
(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
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid
CID 54475219
(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
CID 19878112
(Z)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
CID 67919547
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
CID 54090641
(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CID 95566212

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid?
The IUPAC name of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid (CID 88509511) is (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid.
What is the SMILES notation for (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid?
The canonical SMILES for (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid is CC1(C)CC1C(=O)N/C(=C\CCCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid?
The InChIKey is PCEUOBWEFSGFJJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H23NO6S/c1-14(2)9-10(14)12(16)15-11(13(17)18)7-5-3-4-6-8-22(19,20)21/h7,10H,3-6,8-9H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21)/b11-7-.
What are the key properties of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid?
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid has a molecular weight of 333.41 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid is sourced from PubChem (CID 88509511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).