(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid

C12H19NO3S — CID 19878168

IUPAC(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
SMILESCSCC/C=C(/NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-12(2)7-8(12)10(14)13-9(11(15)16)5-4-6-17-3/h5,8H,4,6-7H2,1-3H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyGAKMGXCNBJOUDI-WEVVVXLNSA-N
MW257.35 g/mol
LogP1.87
Rot. Bonds6

About (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid

(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid (PubChem CID 19878168) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
PubChem CID19878168
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
SMILESCSCC/C=C(/NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-12(2)7-8(12)10(14)13-9(11(15)16)5-4-6-17-3/h5,8H,4,6-7H2,1-3H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyGAKMGXCNBJOUDI-WEVVVXLNSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid?
The IUPAC name of (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid (CID 19878168) is (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid.
What is the SMILES notation for (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid?
The canonical SMILES for (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid is CSCC/C=C(/NC(=O)C1CC1(C)C)C(=O)O.
What is the InChIKey of (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid?
The InChIKey is GAKMGXCNBJOUDI-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2)7-8(12)10(14)13-9(11(15)16)5-4-6-17-3/h5,8H,4,6-7H2,1-3H3,(H,13,14)(H,15,16)/b9-5+.
What are the key properties of (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid?
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid has a molecular weight of 257.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid is sourced from PubChem (CID 19878168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).