benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate

C28H30N2O5S2 — CID 69414241

IUPACbenzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O5S2/c1-21-12-14-24(15-13-21)37(33,34)30-16-17-36-20-26(30)27(31)29-25(18-22-8-4-2-5-9-22)28(32)35-19-23-10-6-3-7-11-23/h2-15,25-26H,16-20H2,1H3,(H,29,31)/t25?,26-/m0/s1
InChIKeyBVHMDGZKQDLEAJ-AMVUTOCUSA-N
MW538.69 g/mol
LogP3.57
Rot. Bonds9

About benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate

benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 69414241) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID69414241
Molecular FormulaC28H30N2O5S2
Molecular Weight538.69 g/mol
Exact Mass538.16
IUPAC Namebenzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O5S2/c1-21-12-14-24(15-13-21)37(33,34)30-16-17-36-20-26(30)27(31)29-25(18-22-8-4-2-5-9-22)28(32)35-19-23-10-6-3-7-11-23/h2-15,25-26H,16-20H2,1H3,(H,29,31)/t25?,26-/m0/s1
InChIKeyBVHMDGZKQDLEAJ-AMVUTOCUSA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714212
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
CID 135196630
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate
CID 70052601
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714233
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 20686891
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
CID 70052548
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate (CID 69414241) is benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is BVHMDGZKQDLEAJ-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-21-12-14-24(15-13-21)37(33,34)30-16-17-36-20-26(30)27(31)29-25(18-22-8-4-2-5-9-22)28(32)35-19-23-10-6-3-7-11-23/h2-15,25-26H,16-20H2,1H3,(H,29,31)/t25?,26-/m0/s1.
What are the key properties of benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate?
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 538.69 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 69414241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).