ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C16H29NO5S2 — CID 15630888

IUPACethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)CC(O)C(CC1SCCCS1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5S2/c1-5-21-13(19)10-12(18)11(9-14-23-7-6-8-24-14)17-15(20)22-16(2,3)4/h11-12,14,18H,5-10H2,1-4H3,(H,17,20)
InChIKeyJKYUGSZBKWQTPL-UHFFFAOYSA-N
MW379.54 g/mol
LogP2.78
Rot. Bonds7

About ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 15630888) has the molecular formula C16H29NO5S2 and a molecular weight of 379.54 g/mol. Its IUPAC name is ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID15630888
Molecular FormulaC16H29NO5S2
Molecular Weight379.54 g/mol
Exact Mass379.15
IUPAC Nameethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)CC(O)C(CC1SCCCS1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5S2/c1-5-21-13(19)10-12(18)11(9-14-23-7-6-8-24-14)17-15(20)22-16(2,3)4/h11-12,14,18H,5-10H2,1-4H3,(H,17,20)
InChIKeyJKYUGSZBKWQTPL-UHFFFAOYSA-N
XLogP2.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate
CID 70074513
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101031319
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
CID 124585953
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
CID 124585952

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 15630888) is ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)CC(O)C(CC1SCCCS1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is JKYUGSZBKWQTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5S2/c1-5-21-13(19)10-12(18)11(9-14-23-7-6-8-24-14)17-15(20)22-16(2,3)4/h11-12,14,18H,5-10H2,1-4H3,(H,17,20).
What are the key properties of ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 379.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 15630888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).