(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid

C15H26N2O3S — CID 139025887

IUPAC(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C/CCCCSCCN)C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-15(2)10-11(15)13(18)17-12(14(19)20)6-4-3-5-8-21-9-7-16/h6,11H,3-5,7-10,16H2,1-2H3,(H,17,18)(H,19,20)/b12-6+
InChIKeySKFGHLOODSUVCX-WUXMJOGZSA-N
MW314.45 g/mol
LogP1.98
Rot. Bonds10

About (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid

(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid (PubChem CID 139025887) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
PubChem CID139025887
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C/CCCCSCCN)C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-15(2)10-11(15)13(18)17-12(14(19)20)6-4-3-5-8-21-9-7-16/h6,11H,3-5,7-10,16H2,1-2H3,(H,17,18)(H,19,20)/b12-6+
InChIKeySKFGHLOODSUVCX-WUXMJOGZSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid?
The IUPAC name of (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid (CID 139025887) is (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid.
What is the SMILES notation for (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid?
The canonical SMILES for (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid is CC1(C)CC1C(=O)N/C(=C/CCCCSCCN)C(=O)O.
What is the InChIKey of (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid?
The InChIKey is SKFGHLOODSUVCX-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-15(2)10-11(15)13(18)17-12(14(19)20)6-4-3-5-8-21-9-7-16/h6,11H,3-5,7-10,16H2,1-2H3,(H,17,18)(H,19,20)/b12-6+.
What are the key properties of (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid?
(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid has a molecular weight of 314.45 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid is sourced from PubChem (CID 139025887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).