methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate

C19H28N2O5S2 — CID 135196630

IUPACmethyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H28N2O5S2/c1-5-14(3)17(19(23)26-4)20-18(22)16-12-27-11-10-21(16)28(24,25)15-8-6-13(2)7-9-15/h6-9,14,16-17H,5,10-12H2,1-4H3,(H,20,22)/t14?,16-,17-/m0/s1
InChIKeySNJDMVPVIRMIID-HGVHAKBWSA-N
MW428.58 g/mol
LogP1.81
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate

methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate (PubChem CID 135196630) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
PubChem CID135196630
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Namemethyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H28N2O5S2/c1-5-14(3)17(19(23)26-4)20-18(22)16-12-27-11-10-21(16)28(24,25)15-8-6-13(2)7-9-15/h6-9,14,16-17H,5,10-12H2,1-4H3,(H,20,22)/t14?,16-,17-/m0/s1
InChIKeySNJDMVPVIRMIID-HGVHAKBWSA-N
XLogP1.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69463191
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094
methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate
CID 164674310
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 108789817
(4S)-N-(cyclopropylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 95152524
ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate
CID 69417125
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979746
methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
CID 3752598

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate (CID 135196630) is methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate is CCC(C)[C@H](NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate?
The InChIKey is SNJDMVPVIRMIID-HGVHAKBWSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-5-14(3)17(19(23)26-4)20-18(22)16-12-27-11-10-21(16)28(24,25)15-8-6-13(2)7-9-15/h6-9,14,16-17H,5,10-12H2,1-4H3,(H,20,22)/t14?,16-,17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate?
methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate has a molecular weight of 428.58 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 135196630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).