ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

C14H29NO4S — CID 79671974

IUPACethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCC(O)CO)NC(C)C
InChIInChI=1S/C14H29NO4S/c1-6-19-13(18)14(5,15-10(2)3)7-11(4)20-9-12(17)8-16/h10-12,15-17H,6-9H2,1-5H3
InChIKeyCAEGGNRUTFMDCT-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.17
Rot. Bonds10

About ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 79671974) has the molecular formula C14H29NO4S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID79671974
Molecular FormulaC14H29NO4S
Molecular Weight307.46 g/mol
Exact Mass307.18
IUPAC Nameethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCC(O)CO)NC(C)C
InChIInChI=1S/C14H29NO4S/c1-6-19-13(18)14(5,15-10(2)3)7-11(4)20-9-12(17)8-16/h10-12,15-17H,6-9H2,1-5H3
InChIKeyCAEGGNRUTFMDCT-UHFFFAOYSA-N
XLogP1.17
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate with MolForge

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Related Compounds

methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64705146
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081
ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66127261
ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
CID 107755603
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 79672422

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (CID 79671974) is ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is CCOC(=O)C(C)(CC(C)SCC(O)CO)NC(C)C.
What is the InChIKey of ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is CAEGGNRUTFMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4S/c1-6-19-13(18)14(5,15-10(2)3)7-11(4)20-9-12(17)8-16/h10-12,15-17H,6-9H2,1-5H3.
What are the key properties of ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 307.46 g/mol, XLogP of 1.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 79671974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).