(2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid

C22H25NO8S — CID 22872513

IUPAC(2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid
SMILESCc1ccc(S(=O)(=O)CC[C@@](CCC(=O)O)(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO8S/c1-16-7-9-18(10-8-16)32(29,30)14-13-22(20(26)27,12-11-19(24)25)23-21(28)31-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t22-/m1/s1
InChIKeySMRNPYFXXOFUOR-JOCHJYFZSA-N
MW463.51 g/mol
LogP2.77
Rot. Bonds11

About (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid

(2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid (PubChem CID 22872513) has the molecular formula C22H25NO8S and a molecular weight of 463.51 g/mol. Its IUPAC name is (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid
PubChem CID22872513
Molecular FormulaC22H25NO8S
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Name(2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid
SMILESCc1ccc(S(=O)(=O)CC[C@@](CCC(=O)O)(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO8S/c1-16-7-9-18(10-8-16)32(29,30)14-13-22(20(26)27,12-11-19(24)25)23-21(28)31-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t22-/m1/s1
InChIKeySMRNPYFXXOFUOR-JOCHJYFZSA-N
XLogP2.77
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
CID 102156457
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid?
The IUPAC name of (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid (CID 22872513) is (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid.
What is the SMILES notation for (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid?
The canonical SMILES for (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid is Cc1ccc(S(=O)(=O)CC[C@@](CCC(=O)O)(NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid?
The InChIKey is SMRNPYFXXOFUOR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO8S/c1-16-7-9-18(10-8-16)32(29,30)14-13-22(20(26)27,12-11-19(24)25)23-21(28)31-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t22-/m1/s1.
What are the key properties of (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid?
(2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid has a molecular weight of 463.51 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid is sourced from PubChem (CID 22872513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).