2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane

C10H19NO4S — CID 159516913

IUPAC2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane
SMILESC=CCOC(=O)N(C)CC(C)(C)C(=O)O.S
InChIInChI=1S/C10H17NO4.H2S/c1-5-6-15-9(14)11(4)7-10(2,3)8(12)13;/h5H,1,6-7H2,2-4H3,(H,12,13);1H2
InChIKeyMBHWBWLHEDLBQZ-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.46
Rot. Bonds5

About 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane

2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane (PubChem CID 159516913) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane
PubChem CID159516913
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane
SMILESC=CCOC(=O)N(C)CC(C)(C)C(=O)O.S
InChIInChI=1S/C10H17NO4.H2S/c1-5-6-15-9(14)11(4)7-10(2,3)8(12)13;/h5H,1,6-7H2,2-4H3,(H,12,13);1H2
InChIKeyMBHWBWLHEDLBQZ-UHFFFAOYSA-N
XLogP1.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 164953178
2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 167656889
fermium;2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]-2-(oxomethylamino)propanoic acid
CID 171810743
ethane;prop-2-enyl N-ethyl-N-methylcarbamate
CID 142891984
prop-2-enyl N-(5-hydroxypentyl)-N-methylcarbamate
CID 107202841
prop-2-enyl N,N-bis(hydroxymethyl)carbamate
CID 54415471
prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
CID 59768322
prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate
CID 174555964
3-[formyl(methyl)amino]-2,2-dimethylpropanoic acid
CID 154708185
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(methylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 158402535
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
CID 88657328

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane?
The IUPAC name of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane (CID 159516913) is 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane.
What is the SMILES notation for 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane?
The canonical SMILES for 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane is C=CCOC(=O)N(C)CC(C)(C)C(=O)O.S.
What is the InChIKey of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane?
The InChIKey is MBHWBWLHEDLBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4.H2S/c1-5-6-15-9(14)11(4)7-10(2,3)8(12)13;/h5H,1,6-7H2,2-4H3,(H,12,13);1H2.
What are the key properties of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane?
2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane has a molecular weight of 249.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane is sourced from PubChem (CID 159516913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).