3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid

C9H17NO6S — CID 87762387

IUPAC3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid
SMILESCC(C)C(=O)OCOC(=O)NCCCS(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(2)8(11)15-6-16-9(12)10-4-3-5-17(13)14/h7H,3-6H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyDAYZAIBHANLABW-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.48
Rot. Bonds7

About 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid

3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid (PubChem CID 87762387) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid
PubChem CID87762387
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid
SMILESCC(C)C(=O)OCOC(=O)NCCCS(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(2)8(11)15-6-16-9(12)10-4-3-5-17(13)14/h7H,3-6H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyDAYZAIBHANLABW-UHFFFAOYSA-N
XLogP0.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate
CID 173052707
(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate
CID 167436986
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-hydroxyethyl N-(5-methylhexyl)carbamate
CID 115327389
aminomethyl N-butylcarbamate
CID 139491046
2-iodopropyl N-butylcarbamate
CID 175153431
propyl N-(4-propan-2-yloxybutyl)carbamate
CID 149467433
2-methylpropanoyloxymethyl 2-amino-3-methylbutanoate
CID 156731483
2-trimethylsilylethyl N-butylcarbamate
CID 102394632
2-methylpropyl N-[3-(methylamino)propyl]carbamate
CID 43602360

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid?
The IUPAC name of 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid (CID 87762387) is 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid.
What is the SMILES notation for 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid?
The canonical SMILES for 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid is CC(C)C(=O)OCOC(=O)NCCCS(=O)O.
What is the InChIKey of 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid?
The InChIKey is DAYZAIBHANLABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-7(2)8(11)15-6-16-9(12)10-4-3-5-17(13)14/h7H,3-6H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid?
3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid has a molecular weight of 267.30 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid is sourced from PubChem (CID 87762387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).