(2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

C19H20N2O6S — CID 90914018

IUPAC(2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESN#Cc1ccc(OC[C@@H](CNC(=O)OCc2ccccc2)CS(=O)(=O)O)cc1
InChIInChI=1S/C19H20N2O6S/c20-10-15-6-8-18(9-7-15)26-13-17(14-28(23,24)25)11-21-19(22)27-12-16-4-2-1-3-5-16/h1-9,17H,11-14H2,(H,21,22)(H,23,24,25)/t17-/m1/s1
InChIKeyHDKZCAILQJLODU-QGZVFWFLSA-N
MW404.44 g/mol
LogP2.37
Rot. Bonds9

About (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

(2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (PubChem CID 90914018) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
PubChem CID90914018
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESN#Cc1ccc(OC[C@@H](CNC(=O)OCc2ccccc2)CS(=O)(=O)O)cc1
InChIInChI=1S/C19H20N2O6S/c20-10-15-6-8-18(9-7-15)26-13-17(14-28(23,24)25)11-21-19(22)27-12-16-4-2-1-3-5-16/h1-9,17H,11-14H2,(H,21,22)(H,23,24,25)/t17-/m1/s1
InChIKeyHDKZCAILQJLODU-QGZVFWFLSA-N
XLogP2.37
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid
CID 141032630
benzyl N-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[3-[4-(2-cyanoethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856624
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
benzyl N-[(2R)-3-cyano-2-methylpropyl]carbamate
CID 70119870
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The IUPAC name of (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (CID 90914018) is (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The canonical SMILES for (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is N#Cc1ccc(OC[C@@H](CNC(=O)OCc2ccccc2)CS(=O)(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The InChIKey is HDKZCAILQJLODU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O6S/c20-10-15-6-8-18(9-7-15)26-13-17(14-28(23,24)25)11-21-19(22)27-12-16-4-2-1-3-5-16/h1-9,17H,11-14H2,(H,21,22)(H,23,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
(2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid has a molecular weight of 404.44 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 90914018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).