[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

C21H24ClNO7S — CID 118058117

IUPAC[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C21H24ClNO7S/c1-31(26,27)29-13-18(23-21(25)28-12-14-5-3-2-4-6-14)20(24)15-7-10-19(17(22)11-15)30-16-8-9-16/h2-7,10-11,16,18,20,24H,8-9,12-13H2,1H3,(H,23,25)/t18-,20-/m1/s1
InChIKeyYQEKQDYJPJVJIE-UYAOXDASSA-N
MW469.94 g/mol
LogP3.19
Rot. Bonds10

About [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (PubChem CID 118058117) has the molecular formula C21H24ClNO7S and a molecular weight of 469.94 g/mol. Its IUPAC name is [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
PubChem CID118058117
Molecular FormulaC21H24ClNO7S
Molecular Weight469.94 g/mol
Exact Mass469.10
IUPAC Name[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C21H24ClNO7S/c1-31(26,27)29-13-18(23-21(25)28-12-14-5-3-2-4-6-14)20(24)15-7-10-19(17(22)11-15)30-16-8-9-16/h2-7,10-11,16,18,20,24H,8-9,12-13H2,1H3,(H,23,25)/t18-,20-/m1/s1
InChIKeyYQEKQDYJPJVJIE-UYAOXDASSA-N
XLogP3.19
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate
CID 118058127
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 122470712
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 18316337
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The IUPAC name of [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (CID 118058117) is [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The canonical SMILES for [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is CS(=O)(=O)OC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.
What is the InChIKey of [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The InChIKey is YQEKQDYJPJVJIE-UYAOXDASSA-N. The full InChI is InChI=1S/C21H24ClNO7S/c1-31(26,27)29-13-18(23-21(25)28-12-14-5-3-2-4-6-14)20(24)15-7-10-19(17(22)11-15)30-16-8-9-16/h2-7,10-11,16,18,20,24H,8-9,12-13H2,1H3,(H,23,25)/t18-,20-/m1/s1.
What are the key properties of [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate has a molecular weight of 469.94 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is sourced from PubChem (CID 118058117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).