methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate

C25H27NO3 — CID 15549566

IUPACmethyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-28-25(27)24(20-29-19-23-15-9-4-10-16-23)26(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,24H,17-20H2,1H3/t24-/m0/s1
InChIKeyBRBGFRPCXTVSKT-DEOSSOPVSA-N
MW389.50 g/mol
LogP4.45
Rot. Bonds10

About methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate

methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate (PubChem CID 15549566) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
PubChem CID15549566
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namemethyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-28-25(27)24(20-29-19-23-15-9-4-10-16-23)26(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,24H,17-20H2,1H3/t24-/m0/s1
InChIKeyBRBGFRPCXTVSKT-DEOSSOPVSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2R,3R)-2-ethyl-4-methyl-3-(phenylmethoxymethyl)pent-4-enoate
CID 10492730
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate?
The IUPAC name of methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate (CID 15549566) is methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate?
The canonical SMILES for methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate is COC(=O)[C@H](COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate?
The InChIKey is BRBGFRPCXTVSKT-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27NO3/c1-28-25(27)24(20-29-19-23-15-9-4-10-16-23)26(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,24H,17-20H2,1H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate?
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate has a molecular weight of 389.50 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate is sourced from PubChem (CID 15549566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).