methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate

C21H31N3O4S — CID 97254625

IUPACmethyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1ccccc1C(=O)NC1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H31N3O4S/c1-14(19(26)28-5)29-17-9-7-6-8-16(17)18(25)22-15-10-12-24(13-11-15)20(27)23-21(2,3)4/h6-9,14-15H,10-13H2,1-5H3,(H,22,25)(H,23,27)/t14-/m1/s1
InChIKeyFZRFVBYUUBOBMZ-CQSZACIVSA-N
MW421.56 g/mol
LogP3.04
Rot. Bonds5

About methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate

methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 97254625) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID97254625
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Namemethyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1ccccc1C(=O)NC1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H31N3O4S/c1-14(19(26)28-5)29-17-9-7-6-8-16(17)18(25)22-15-10-12-24(13-11-15)20(27)23-21(2,3)4/h6-9,14-15H,10-13H2,1-5H3,(H,22,25)(H,23,27)/t14-/m1/s1
InChIKeyFZRFVBYUUBOBMZ-CQSZACIVSA-N
XLogP3.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate
CID 55870843
2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120551828
N-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 110822407
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251
methyl (2R)-2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 97313111
phenyl N-[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamate
CID 110822461
2-amino-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 61213391
4-acetamido-N-tert-butylpiperidine-1-carboxamide
CID 110748466
tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 91552011
methyl 4-[(2-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 47392418
2-hydroxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 108551446
N-cyclopentyl-4-[(2-methylbenzoyl)amino]piperidine-1-carboxamide
CID 110822504

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate (CID 97254625) is methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)[C@@H](C)Sc1ccccc1C(=O)NC1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is FZRFVBYUUBOBMZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-14(19(26)28-5)29-17-9-7-6-8-16(17)18(25)22-15-10-12-24(13-11-15)20(27)23-21(2,3)4/h6-9,14-15H,10-13H2,1-5H3,(H,22,25)(H,23,27)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate?
methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 421.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 97254625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).