2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid

C13H21NO6S — CID 57285940

IUPAC2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
SMILESCC1(C)CC1C(=O)NC(=CCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C13H21NO6S/c1-13(2)8-9(13)11(15)14-10(12(16)17)6-4-3-5-7-21(18,19)20/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyJLUOBYPMAVWSPY-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.18
Rot. Bonds8

About 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid

2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid (PubChem CID 57285940) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
PubChem CID57285940
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
SMILESCC1(C)CC1C(=O)NC(=CCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C13H21NO6S/c1-13(2)8-9(13)11(15)14-10(12(16)17)6-4-3-5-7-21(18,19)20/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyJLUOBYPMAVWSPY-UHFFFAOYSA-N
XLogP1.18
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.18
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

(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
CID 88509511
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
(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
sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
CID 23697009

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid?
The IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid (CID 57285940) is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid is CC1(C)CC1C(=O)NC(=CCCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid?
The InChIKey is JLUOBYPMAVWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-13(2)8-9(13)11(15)14-10(12(16)17)6-4-3-5-7-21(18,19)20/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid?
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid is sourced from PubChem (CID 57285940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).