methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate

C21H24N2O5S — CID 90473838

IUPACmethyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N1CC=CCNS1(=O)=O
InChIInChI=1S/C21H24N2O5S/c1-27-21(24)20(23-14-6-5-13-22-29(23,25)26)15-17-9-11-19(12-10-17)28-16-18-7-3-2-4-8-18/h2-12,20,22H,13-16H2,1H3/t20-/m0/s1
InChIKeyMNEBQVOUOHFVNS-FQEVSTJZSA-N
MW416.50 g/mol
LogP2.06
Rot. Bonds7

About methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 90473838) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID90473838
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N1CC=CCNS1(=O)=O
InChIInChI=1S/C21H24N2O5S/c1-27-21(24)20(23-14-6-5-13-22-29(23,25)26)15-17-9-11-19(12-10-17)28-16-18-7-3-2-4-8-18/h2-12,20,22H,13-16H2,1H3/t20-/m0/s1
InChIKeyMNEBQVOUOHFVNS-FQEVSTJZSA-N
XLogP2.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate
CID 53254224
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium
CID 140799601
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate (CID 90473838) is methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N1CC=CCNS1(=O)=O.
What is the InChIKey of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is MNEBQVOUOHFVNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-21(24)20(23-14-6-5-13-22-29(23,25)26)15-17-9-11-19(12-10-17)28-16-18-7-3-2-4-8-18/h2-12,20,22H,13-16H2,1H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 416.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 90473838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).