tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid

C10H25NO10S2 — CID 86663657

IUPACtert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
SMILESCC(C)(C)OC(=O)NC(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C8H17NO4.2CH4O3S/c1-8(2,3)13-7(12)9-6(4-10)5-11;2*1-5(2,3)4/h6,10-11H,4-5H2,1-3H3,(H,9,12);2*1H3,(H,2,3,4)
InChIKeyLYLNFQKACYROQV-UHFFFAOYSA-N
MW383.44 g/mol
LogP-1.13
Rot. Bonds3

About tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid

tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid (PubChem CID 86663657) has the molecular formula C10H25NO10S2 and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid.

Molecular Properties

Compound Nametert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
PubChem CID86663657
Molecular FormulaC10H25NO10S2
Molecular Weight383.44 g/mol
Exact Mass383.09
IUPAC Nametert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
SMILESCC(C)(C)OC(=O)NC(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C8H17NO4.2CH4O3S/c1-8(2,3)13-7(12)9-6(4-10)5-11;2*1-5(2,3)4/h6,10-11H,4-5H2,1-3H3,(H,9,12);2*1H3,(H,2,3,4)
InChIKeyLYLNFQKACYROQV-UHFFFAOYSA-N
XLogP-1.13
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 15339785
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tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
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CID 174641780
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CID 173145039
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl N-[(E,2R)-1-hydroxyhex-4-en-2-yl]carbamate
CID 97300100
tert-butyl N-[(2S)-1-ethylsulfanyl-3-hydroxypropan-2-yl]carbamate
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tert-butyl N-[1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 19691499
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
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tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid?
The IUPAC name of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid (CID 86663657) is tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid.
What is the SMILES notation for tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid?
The canonical SMILES for tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid is CC(C)(C)OC(=O)NC(CO)CO.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid?
The InChIKey is LYLNFQKACYROQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4.2CH4O3S/c1-8(2,3)13-7(12)9-6(4-10)5-11;2*1-5(2,3)4/h6,10-11H,4-5H2,1-3H3,(H,9,12);2*1H3,(H,2,3,4).
What are the key properties of tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid?
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid has a molecular weight of 383.44 g/mol, XLogP of -1.13, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid is sourced from PubChem (CID 86663657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).