2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid

C15H21NO3S — CID 63917106

IUPAC2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
SMILESCCNC(CSc1cccc(OC)c1)(C(=O)O)C1CC1
InChIInChI=1S/C15H21NO3S/c1-3-16-15(14(17)18,11-7-8-11)10-20-13-6-4-5-12(9-13)19-2/h4-6,9,11,16H,3,7-8,10H2,1-2H3,(H,17,18)
InChIKeyPDYZIIHUNHCNPF-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.63
Rot. Bonds8

About 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid

2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid (PubChem CID 63917106) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
PubChem CID63917106
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
SMILESCCNC(CSc1cccc(OC)c1)(C(=O)O)C1CC1
InChIInChI=1S/C15H21NO3S/c1-3-16-15(14(17)18,11-7-8-11)10-20-13-6-4-5-12(9-13)19-2/h4-6,9,11,16H,3,7-8,10H2,1-2H3,(H,17,18)
InChIKeyPDYZIIHUNHCNPF-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanamide
CID 63917104
ethyl 2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanoate
CID 63917282
2-cyclopropyl-2-(ethylamino)-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 63917288
2-cyclopropyl-3-(3-methoxyphenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64806795
1-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 64812986
2-cyclopropyl-2-(ethylamino)-3-(4-methoxy-N-methylanilino)propanoic acid
CID 63919243
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63919465
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 119575363
2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
CID 63919869
3-(4-chlorophenyl)sulfanyl-2-cyclopropyl-2-(ethylamino)propanamide
CID 63916885
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
2-ethyl-2-(ethylamino)-5-(3-methoxyphenyl)sulfanylpentan-1-ol
CID 106810884

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid (CID 63917106) is 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid is CCNC(CSc1cccc(OC)c1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid?
The InChIKey is PDYZIIHUNHCNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-16-15(14(17)18,11-7-8-11)10-20-13-6-4-5-12(9-13)19-2/h4-6,9,11,16H,3,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid?
2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 63917106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).