methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate

C19H27N3O4S — CID 9089794

IUPACmethyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C19H27N3O4S/c1-26-18(24)16(10-12-27-2)21-17(23)14-7-6-11-22(13-14)19(25)20-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,20,25)(H,21,23)/t14-,16-/m0/s1
InChIKeySUIZKSSBVWAWMF-HOCLYGCPSA-N
MW393.51 g/mol
LogP2.34
Rot. Bonds7

About methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate (PubChem CID 9089794) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
PubChem CID9089794
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C19H27N3O4S/c1-26-18(24)16(10-12-27-2)21-17(23)14-7-6-11-22(13-14)19(25)20-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,20,25)(H,21,23)/t14-,16-/m0/s1
InChIKeySUIZKSSBVWAWMF-HOCLYGCPSA-N
XLogP2.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986
methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 39995976
2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119223360
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate
CID 52909656
(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
(3S)-1-N-phenyl-3-N-phenylmethoxypiperidine-1,3-dicarboxamide
CID 32578740
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
3-N-[3-(methylamino)propyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 119431536
3-N-(2-aminophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide;hydrochloride
CID 119422273
3-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 60568645

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate (CID 9089794) is methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate?
The InChIKey is SUIZKSSBVWAWMF-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-26-18(24)16(10-12-27-2)21-17(23)14-7-6-11-22(13-14)19(25)20-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,20,25)(H,21,23)/t14-,16-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate has a molecular weight of 393.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 9089794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).