methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate

C13H25NO3S — CID 66103421

IUPACmethyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate
SMILESCCNC(CSCC(C)CO)(C(=O)OC)C1CC1
InChIInChI=1S/C13H25NO3S/c1-4-14-13(11-5-6-11,12(16)17-3)9-18-8-10(2)7-15/h10-11,14-15H,4-9H2,1-3H3
InChIKeyNKDQEIJXRTWSFI-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.28
Rot. Bonds9

About methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate

methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate (PubChem CID 66103421) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate
PubChem CID66103421
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Namemethyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate
SMILESCCNC(CSCC(C)CO)(C(=O)OC)C1CC1
InChIInChI=1S/C13H25NO3S/c1-4-14-13(11-5-6-11,12(16)17-3)9-18-8-10(2)7-15/h10-11,14-15H,4-9H2,1-3H3
InChIKeyNKDQEIJXRTWSFI-UHFFFAOYSA-N
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231919
2-cyclopropyl-2-(ethylamino)-3-(2-methylbutylsulfanyl)propanamide
CID 107756122
2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)propanamide
CID 66103202
2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(ethylamino)propanamide
CID 79671804
methyl 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 66103651
methyl 2-cyclopropyl-2-(ethylamino)-3-(2-methylpropoxy)propanoate
CID 63921337
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
methyl 2-cyclopropyl-3-(dimethylamino)-2-(ethylamino)propanoate
CID 63906010
methyl 2-cyclopropyl-2-(ethylamino)-3-pentan-2-yloxypropanoate
CID 102984449
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 79672422
ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231914

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate (CID 66103421) is methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate is CCNC(CSCC(C)CO)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate?
The InChIKey is NKDQEIJXRTWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-14-13(11-5-6-11,12(16)17-3)9-18-8-10(2)7-15/h10-11,14-15H,4-9H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate?
methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate has a molecular weight of 275.41 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate is sourced from PubChem (CID 66103421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).