methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate

C32H35NO6 — CID 58633248

IUPACmethyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate
SMILES[3H]O[C@@H]1CC(C(=O)OC)=C[C@@H](C(OCc2ccccc2)C(OCc2ccccc2)C(=O)Cc2ccccc2)[C@@H]1N
InChIInChI=1S/C32H35NO6/c1-37-32(36)25-18-26(29(33)27(34)19-25)30(38-20-23-13-7-3-8-14-23)31(39-21-24-15-9-4-10-16-24)28(35)17-22-11-5-2-6-12-22/h2-16,18,26-27,29-31,34H,17,19-21,33H2,1H3/t26-,27-,29+,30?,31?/m1/s1/i34T
InChIKeyAXRSWOKIFVZTMC-YCGYLKRTSA-N
MW531.64 g/mol
LogP3.78
Rot. Bonds13

About methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate

methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate (PubChem CID 58633248) has the molecular formula C32H35NO6 and a molecular weight of 531.64 g/mol. Its IUPAC name is methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate
PubChem CID58633248
Molecular FormulaC32H35NO6
Molecular Weight531.64 g/mol
Exact Mass531.25
IUPAC Namemethyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate
SMILES[3H]O[C@@H]1CC(C(=O)OC)=C[C@@H](C(OCc2ccccc2)C(OCc2ccccc2)C(=O)Cc2ccccc2)[C@@H]1N
InChIInChI=1S/C32H35NO6/c1-37-32(36)25-18-26(29(33)27(34)19-25)30(38-20-23-13-7-3-8-14-23)31(39-21-24-15-9-4-10-16-24)28(35)17-22-11-5-2-6-12-22/h2-16,18,26-27,29-31,34H,17,19-21,33H2,1H3/t26-,27-,29+,30?,31?/m1/s1/i34T
InChIKeyAXRSWOKIFVZTMC-YCGYLKRTSA-N
XLogP3.78
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate 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 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
(2R)-2-amino-2-phenylmethoxyacetamide
CID 129192787
methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10531373

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate (CID 58633248) is methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate is [3H]O[C@@H]1CC(C(=O)OC)=C[C@@H](C(OCc2ccccc2)C(OCc2ccccc2)C(=O)Cc2ccccc2)[C@@H]1N.
What is the InChIKey of methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate?
The InChIKey is AXRSWOKIFVZTMC-YCGYLKRTSA-N. The full InChI is InChI=1S/C32H35NO6/c1-37-32(36)25-18-26(29(33)27(34)19-25)30(38-20-23-13-7-3-8-14-23)31(39-21-24-15-9-4-10-16-24)28(35)17-22-11-5-2-6-12-22/h2-16,18,26-27,29-31,34H,17,19-21,33H2,1H3/t26-,27-,29+,30?,31?/m1/s1/i34T.
What are the key properties of methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate?
methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-4-amino-3-[3-oxo-4-phenyl-1,2-bis(phenylmethoxy)butyl]-5-tritiooxycyclohexene-1-carboxylate is sourced from PubChem (CID 58633248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).