ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate

C14H27NO4S — CID 79672422

IUPACethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSCC(O)CO)(NC(C)C)C1CC1
InChIInChI=1S/C14H27NO4S/c1-4-19-13(18)14(11-5-6-11,15-10(2)3)9-20-8-12(17)7-16/h10-12,15-17H,4-9H2,1-3H3
InChIKeyLPTKBQQPNANSES-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.78
Rot. Bonds10

About ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate

ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate (PubChem CID 79672422) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
PubChem CID79672422
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Nameethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSCC(O)CO)(NC(C)C)C1CC1
InChIInChI=1S/C14H27NO4S/c1-4-19-13(18)14(11-5-6-11,15-10(2)3)9-20-8-12(17)7-16/h10-12,15-17H,4-9H2,1-3H3
InChIKeyLPTKBQQPNANSES-UHFFFAOYSA-N
XLogP0.78
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63916082
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 79670094
2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanamide
CID 79670744
2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)propanamide
CID 66103202
ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915936
2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(ethylamino)propanamide
CID 79671804
ethyl 3-cyclopentyloxy-2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 63920958
ethyl 2-cyclopropyl-3-(3,4-dimethylpyrrolidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 79178055
ethyl 2-cyclopropyl-3-pentoxy-2-(propan-2-ylamino)propanoate
CID 63920206
ethyl 2-cyclopropyl-3-[methyl(pentan-2-yl)amino]-2-(propan-2-ylamino)propanoate
CID 63909152
methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate
CID 66103421
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate (CID 79672422) is ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate is CCOC(=O)C(CSCC(O)CO)(NC(C)C)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is LPTKBQQPNANSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-4-19-13(18)14(11-5-6-11,15-10(2)3)9-20-8-12(17)7-16/h10-12,15-17H,4-9H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate?
ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 305.44 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 79672422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).