methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate

C21H25NO3S — CID 78842695

IUPACmethyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-16(21(24)25-2)26-15-20(23)22-14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,23)
InChIKeyFJTPFSYPUIXSAZ-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.62
Rot. Bonds9

About methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate

methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78842695) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78842695
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namemethyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-16(21(24)25-2)26-15-20(23)22-14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,23)
InChIKeyFJTPFSYPUIXSAZ-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
(3R)-N-(3,3-diphenylpropyl)-3-phenylbutanamide
CID 40629946
(3S)-N-(3,3-diphenylpropyl)-3-phenylbutanamide
CID 8012205
3-amino-N-(3,3-diphenylpropyl)propanamide
CID 61260173
4-amino-N-(3,3-diphenylpropyl)-3-methoxybutanamide;hydrochloride
CID 120586575
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
N-(3,3-diphenylpropyl)-2-(1-phenylethylamino)acetamide
CID 47006231
N-(3,3-diphenylpropyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60561112
N-(3,3-diphenylpropyl)-2-(methylamino)acetamide;hydrochloride
CID 119675915
N-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-3-methylbutanamide
CID 42696880
N-(3,3-diphenylpropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352411
N-(3,3-diphenylpropyl)-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 16658889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate (CID 78842695) is methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate is COC(=O)C(C)SCC(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is FJTPFSYPUIXSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16(21(24)25-2)26-15-20(23)22-14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate?
methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 371.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78842695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).