(R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid

C16H23NO5S — CID 91191409

IUPAC(R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](C1Cc2ccccc2C1)S(=O)(=O)O
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(18)17(4)14(23(19,20)21)13-9-11-7-5-6-8-12(11)10-13/h5-8,13-14H,9-10H2,1-4H3,(H,19,20,21)/t14-/m1/s1
InChIKeyCHSTVXQOVCRHIO-CQSZACIVSA-N
MW341.43 g/mol
LogP2.48
Rot. Bonds3

About (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid

(R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid (PubChem CID 91191409) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name(R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid
PubChem CID91191409
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](C1Cc2ccccc2C1)S(=O)(=O)O
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(18)17(4)14(23(19,20)21)13-9-11-7-5-6-8-12(11)10-13/h5-8,13-14H,9-10H2,1-4H3,(H,19,20,21)/t14-/m1/s1
InChIKeyCHSTVXQOVCRHIO-CQSZACIVSA-N
XLogP2.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
tert-butyl N-[benzenesulfonyl(cyclopentyl)methyl]-N-hydroxycarbamate
CID 135078204
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
tert-butyl N-methyl-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]carbamate
CID 57362257
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-methyl-N-[(1R)-1-[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 22848377
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate
CID 164531539
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
CID 72712125
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126

Frequently Asked Questions

What is the IUPAC name of (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid?
The IUPAC name of (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid (CID 91191409) is (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid.
What is the SMILES notation for (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid?
The canonical SMILES for (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid is CN(C(=O)OC(C)(C)C)[C@@H](C1Cc2ccccc2C1)S(=O)(=O)O.
What is the InChIKey of (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid?
The InChIKey is CHSTVXQOVCRHIO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-16(2,3)22-15(18)17(4)14(23(19,20)21)13-9-11-7-5-6-8-12(11)10-13/h5-8,13-14H,9-10H2,1-4H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid?
(R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid has a molecular weight of 341.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 91191409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).