2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid

C22H24N2O8S2 — CID 150967821

IUPAC2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@H](S)CN1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H24N2O8S2/c1-32-22(29)17(10-13-6-8-14(25)9-7-13)23-20(26)18-11-15(33)12-24(18)34(30,31)19-5-3-2-4-16(19)21(27)28/h2-9,15,17-18,25,33H,10-12H2,1H3,(H,23,26)(H,27,28)/t15-,17-,18-/m0/s1
InChIKeyLNLTYTHKOSDFIH-SZMVWBNQSA-N
MW508.57 g/mol
LogP1.05
Rot. Bonds8

About 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid

2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 150967821) has the molecular formula C22H24N2O8S2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID150967821
Molecular FormulaC22H24N2O8S2
Molecular Weight508.57 g/mol
Exact Mass508.10
IUPAC Name2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@H](S)CN1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H24N2O8S2/c1-32-22(29)17(10-13-6-8-14(25)9-7-13)23-20(26)18-11-15(33)12-24(18)34(30,31)19-5-3-2-4-16(19)21(27)28/h2-9,15,17-18,25,33H,10-12H2,1H3,(H,23,26)(H,27,28)/t15-,17-,18-/m0/s1
InChIKeyLNLTYTHKOSDFIH-SZMVWBNQSA-N
XLogP1.05
TPSA150.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

methyl 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoate
CID 86585055
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455363
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961
CID 53495893
CID 53495893
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
CID 86585058
benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714212
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid (CID 150967821) is 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@H](S)CN1S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is LNLTYTHKOSDFIH-SZMVWBNQSA-N. The full InChI is InChI=1S/C22H24N2O8S2/c1-32-22(29)17(10-13-6-8-14(25)9-7-13)23-20(26)18-11-15(33)12-24(18)34(30,31)19-5-3-2-4-16(19)21(27)28/h2-9,15,17-18,25,33H,10-12H2,1H3,(H,23,26)(H,27,28)/t15-,17-,18-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid?
2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 508.57 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 150967821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).