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

C19H25NO3S — CID 54090641

IUPAC2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
SMILESCC1(C)CC1C(=O)NC(=CCCCCSc1ccccc1)C(=O)O
InChIInChI=1S/C19H25NO3S/c1-19(2)13-15(19)17(21)20-16(18(22)23)11-7-4-8-12-24-14-9-5-3-6-10-14/h3,5-6,9-11,15H,4,7-8,12-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMTPHFQMAMCDFAH-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.08
Rot. Bonds9

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

2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid (PubChem CID 54090641) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
PubChem CID54090641
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
SMILESCC1(C)CC1C(=O)NC(=CCCCCSc1ccccc1)C(=O)O
InChIInChI=1S/C19H25NO3S/c1-19(2)13-15(19)17(21)20-16(18(22)23)11-7-4-8-12-24-14-9-5-3-6-10-14/h3,5-6,9-11,15H,4,7-8,12-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMTPHFQMAMCDFAH-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-7-phenylsulfanyl-hept-2-enoic acid
CID 13229035
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
CID 13229034
2-Cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid
CID 43360290
2-Cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
CID 43360325
2-Cyclopropyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid
CID 43360476

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid?
The IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid (CID 54090641) is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid is CC1(C)CC1C(=O)NC(=CCCCCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid?
The InChIKey is MTPHFQMAMCDFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-19(2)13-15(19)17(21)20-16(18(22)23)11-7-4-8-12-24-14-9-5-3-6-10-14/h3,5-6,9-11,15H,4,7-8,12-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid?
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid has a molecular weight of 347.48 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid is sourced from PubChem (CID 54090641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).