ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate

C14H25NO4S — CID 79670094

IUPACethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
SMILESCCOC(=O)C(CSCC(O)CO)(NC1CC1)C1CC1
InChIInChI=1S/C14H25NO4S/c1-2-19-13(18)14(10-3-4-10,15-11-5-6-11)9-20-8-12(17)7-16/h10-12,15-17H,2-9H2,1H3
InChIKeyQKVBZYUFBIPOTQ-UHFFFAOYSA-N
MW303.42 g/mol
LogP0.54
Rot. Bonds10

About ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate

ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate (PubChem CID 79670094) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
PubChem CID79670094
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Nameethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
SMILESCCOC(=O)C(CSCC(O)CO)(NC1CC1)C1CC1
InChIInChI=1S/C14H25NO4S/c1-2-19-13(18)14(10-3-4-10,15-11-5-6-11)9-20-8-12(17)7-16/h10-12,15-17H,2-9H2,1H3
InChIKeyQKVBZYUFBIPOTQ-UHFFFAOYSA-N
XLogP0.54
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 79672422
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63920831
ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate
CID 79671932
ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63916082
2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(ethylamino)propanamide
CID 79671804
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanamide
CID 79670756
2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanamide
CID 79670744
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-[cyclopropyl(ethyl)amino]propanoate
CID 63911878
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-dimethylpyrrolidin-1-yl)propanoate
CID 79177875
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-[ethyl(2-methylpropyl)amino]propanoate
CID 63906222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate (CID 79670094) is ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate is CCOC(=O)C(CSCC(O)CO)(NC1CC1)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate?
The InChIKey is QKVBZYUFBIPOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-2-19-13(18)14(10-3-4-10,15-11-5-6-11)9-20-8-12(17)7-16/h10-12,15-17H,2-9H2,1H3.
What are the key properties of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate?
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate has a molecular weight of 303.42 g/mol, XLogP of 0.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate is sourced from PubChem (CID 79670094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).