tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate

C28H37N3O5S2 — CID 54554572

IUPACtert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C28H37N3O5S2/c1-28(2,3)36-27(34)31-18-38-17-21(31)16-29-20-11-12-22(23(15-20)19-9-7-6-8-10-19)25(32)30-24(13-14-37-5)26(33)35-4/h6-12,15,21,24,29H,13-14,16-18H2,1-5H3,(H,30,32)/t21-,24+/m1/s1
InChIKeyZMGMNRJMWVSTOB-QPPBQGQZSA-N
MW559.75 g/mol
LogP5.10
Rot. Bonds10

About tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 54554572) has the molecular formula C28H37N3O5S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
PubChem CID54554572
Molecular FormulaC28H37N3O5S2
Molecular Weight559.75 g/mol
Exact Mass559.22
IUPAC Nametert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C28H37N3O5S2/c1-28(2,3)36-27(34)31-18-38-17-21(31)16-29-20-11-12-22(23(15-20)19-9-7-6-8-10-19)25(32)30-24(13-14-37-5)26(33)35-4/h6-12,15,21,24,29H,13-14,16-18H2,1-5H3,(H,30,32)/t21-,24+/m1/s1
InChIKeyZMGMNRJMWVSTOB-QPPBQGQZSA-N
XLogP5.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544
prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986128
methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
CID 20622855
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 85067590
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
(2,2,2-trifluoroacetyl) (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 87776672
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18666765
prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 59048550
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57061568

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate (CID 54554572) is tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1-c1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is ZMGMNRJMWVSTOB-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H37N3O5S2/c1-28(2,3)36-27(34)31-18-38-17-21(31)16-29-20-11-12-22(23(15-20)19-9-7-6-8-10-19)25(32)30-24(13-14-37-5)26(33)35-4/h6-12,15,21,24,29H,13-14,16-18H2,1-5H3,(H,30,32)/t21-,24+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 559.75 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 54554572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).