methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate

C20H25NO3 — CID 134931079

IUPACmethyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N(CCCO)Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-24-20(23)19(15-17-9-4-2-5-10-17)21(13-8-14-22)16-18-11-6-3-7-12-18/h2-7,9-12,19,22H,8,13-16H2,1H3/t19-/m1/s1
InChIKeyPQBRCSFMNBDJNB-LJQANCHMSA-N
MW327.42 g/mol
LogP2.66
Rot. Bonds9

About methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate

methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate (PubChem CID 134931079) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate
PubChem CID134931079
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N(CCCO)Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-24-20(23)19(15-17-9-4-2-5-10-17)21(13-8-14-22)16-18-11-6-3-7-12-18/h2-7,9-12,19,22H,8,13-16H2,1H3/t19-/m1/s1
InChIKeyPQBRCSFMNBDJNB-LJQANCHMSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate (CID 134931079) is methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)N(CCCO)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate?
The InChIKey is PQBRCSFMNBDJNB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO3/c1-24-20(23)19(15-17-9-4-2-5-10-17)21(13-8-14-22)16-18-11-6-3-7-12-18/h2-7,9-12,19,22H,8,13-16H2,1H3/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate?
methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate has a molecular weight of 327.42 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl(3-hydroxypropyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 134931079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).