[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate

C12H23NO7S — CID 122463070

IUPAC[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate
SMILESCCC(CO)OC(O)COC(=O)OCCC(=O)NCCS
InChIInChI=1S/C12H23NO7S/c1-2-9(7-14)20-11(16)8-19-12(17)18-5-3-10(15)13-4-6-21/h9,11,14,16,21H,2-8H2,1H3,(H,13,15)
InChIKeyZKDXHVQPQUTAKC-UHFFFAOYSA-N
MW325.38 g/mol
LogP-0.32
Rot. Bonds11

About [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate

[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate (PubChem CID 122463070) has the molecular formula C12H23NO7S and a molecular weight of 325.38 g/mol. Its IUPAC name is [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate.

Molecular Properties

Compound Name[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate
PubChem CID122463070
Molecular FormulaC12H23NO7S
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Name[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate
SMILESCCC(CO)OC(O)COC(=O)OCCC(=O)NCCS
InChIInChI=1S/C12H23NO7S/c1-2-9(7-14)20-11(16)8-19-12(17)18-5-3-10(15)13-4-6-21/h9,11,14,16,21H,2-8H2,1H3,(H,13,15)
InChIKeyZKDXHVQPQUTAKC-UHFFFAOYSA-N
XLogP-0.32
TPSA114.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate
CID 118930170
2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine
CID 168896262
N'-(2-sulfanylethyl)butanediamide
CID 15293890
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
N-(2-sulfanylethyl)octanamide
CID 521749
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[4-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]carbonyloxybutylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
CID 159180844
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 134534883
2-(2-methoxybutoxy)ethyl methyl carbonate
CID 87247552

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate?
The IUPAC name of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate (CID 122463070) is [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate.
What is the SMILES notation for [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate?
The canonical SMILES for [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate is CCC(CO)OC(O)COC(=O)OCCC(=O)NCCS.
What is the InChIKey of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate?
The InChIKey is ZKDXHVQPQUTAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO7S/c1-2-9(7-14)20-11(16)8-19-12(17)18-5-3-10(15)13-4-6-21/h9,11,14,16,21H,2-8H2,1H3,(H,13,15).
What are the key properties of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate?
[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate has a molecular weight of 325.38 g/mol, XLogP of -0.32, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate is sourced from PubChem (CID 122463070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).