[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen

C15H26N2O5S — CID 166454058

IUPAC[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
SMILESCC(C)C(=O)Nc1ccc(COC(=O)NCCS(C)(=O)=O)cc1.[H][H].[H][H]
InChIInChI=1S/C15H22N2O5S.2H2/c1-11(2)14(18)17-13-6-4-12(5-7-13)10-22-15(19)16-8-9-23(3,20)21;;/h4-7,11H,8-10H2,1-3H3,(H,16,19)(H,17,18);2*1H
InChIKeyIHNTVNCEQDXQEV-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.04
Rot. Bonds7

About [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen

[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen (PubChem CID 166454058) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen.

Molecular Properties

Compound Name[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
PubChem CID166454058
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
SMILESCC(C)C(=O)Nc1ccc(COC(=O)NCCS(C)(=O)=O)cc1.[H][H].[H][H]
InChIInChI=1S/C15H22N2O5S.2H2/c1-11(2)14(18)17-13-6-4-12(5-7-13)10-22-15(19)16-8-9-23(3,20)21;;/h4-7,11H,8-10H2,1-3H3,(H,16,19)(H,17,18);2*1H
InChIKeyIHNTVNCEQDXQEV-UHFFFAOYSA-N
XLogP2.04
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55794362
[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate
CID 58122561
[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
CID 142531432
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
CID 166675608
ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate
CID 46427395
N-[4-(methanesulfonamidomethyl)phenyl]-2-methylpropanamide
CID 51331356
benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340704
benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate
CID 166896895
[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen
CID 144997523

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen?
The IUPAC name of [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen (CID 166454058) is [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen.
What is the SMILES notation for [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen?
The canonical SMILES for [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen is CC(C)C(=O)Nc1ccc(COC(=O)NCCS(C)(=O)=O)cc1.[H][H].[H][H].
What is the InChIKey of [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen?
The InChIKey is IHNTVNCEQDXQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S.2H2/c1-11(2)14(18)17-13-6-4-12(5-7-13)10-22-15(19)16-8-9-23(3,20)21;;/h4-7,11H,8-10H2,1-3H3,(H,16,19)(H,17,18);2*1H.
What are the key properties of [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen?
[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen has a molecular weight of 346.45 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen is sourced from PubChem (CID 166454058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).