2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid

C13H19NO5S — CID 90058831

IUPAC2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid
SMILESCC(C)c1cccc(COC(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-10(2)12-5-3-4-11(8-12)9-19-13(15)14-6-7-20(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyGXVGEAKEYSRFSQ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.92
Rot. Bonds6

About 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid

2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid (PubChem CID 90058831) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid
PubChem CID90058831
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid
SMILESCC(C)c1cccc(COC(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-10(2)12-5-3-4-11(8-12)9-19-13(15)14-6-7-20(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyGXVGEAKEYSRFSQ-UHFFFAOYSA-N
XLogP1.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-ylphenyl)methyl N-(4-aminobutyl)carbamate
CID 90058854
benzyl N-[2-[(3-propan-2-ylbenzoyl)amino]ethyl]carbamate
CID 159867528
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
(2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid
CID 68795975
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
1-(hydroperoxymethyl)-3-propan-2-ylbenzene
CID 86217956
benzyl N-[2-(benzhydrylamino)ethyl]carbamate
CID 139788577
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
2-[(2,2-diphenylacetyl)amino]ethanesulfonic acid
CID 7209593
(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 69006498

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid?
The IUPAC name of 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid (CID 90058831) is 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid is CC(C)c1cccc(COC(=O)NCCS(=O)(=O)O)c1.
What is the InChIKey of 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid?
The InChIKey is GXVGEAKEYSRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(2)12-5-3-4-11(8-12)9-19-13(15)14-6-7-20(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid?
2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid has a molecular weight of 301.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid is sourced from PubChem (CID 90058831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).