tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate

C27H36FN3O6S — CID 70328360

IUPACtert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(O)cc(F)c1)C[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H36FN3O6S/c1-18-7-6-8-25(11-18)38(35,36)30-9-10-31(26(34)37-27(3,4)5)23(17-30)16-22(29-19(2)32)13-20-12-21(28)15-24(33)14-20/h6-8,11-12,14-15,22-23,33H,9-10,13,16-17H2,1-5H3,(H,29,32)/t22-,23-/m0/s1
InChIKeySWLKZKFZBAOFQB-GOTSBHOMSA-N
MW549.67 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 70328360) has the molecular formula C27H36FN3O6S and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID70328360
Molecular FormulaC27H36FN3O6S
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Nametert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(O)cc(F)c1)C[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H36FN3O6S/c1-18-7-6-8-25(11-18)38(35,36)30-9-10-31(26(34)37-27(3,4)5)23(17-30)16-22(29-19(2)32)13-20-12-21(28)15-24(33)14-20/h6-8,11-12,14-15,22-23,33H,9-10,13,16-17H2,1-5H3,(H,29,32)/t22-,23-/m0/s1
InChIKeySWLKZKFZBAOFQB-GOTSBHOMSA-N
XLogP3.59
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride
CID 157151676
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 70328647
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 70327655
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336872
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59133785
tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate
CID 170640067
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306
tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate
CID 113248664
tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 143002708

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 70328360) is tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate is CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)C[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is SWLKZKFZBAOFQB-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H36FN3O6S/c1-18-7-6-8-25(11-18)38(35,36)30-9-10-31(26(34)37-27(3,4)5)23(17-30)16-22(29-19(2)32)13-20-12-21(28)15-24(33)14-20/h6-8,11-12,14-15,22-23,33H,9-10,13,16-17H2,1-5H3,(H,29,32)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 70328360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).