methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate

C20H25NO2 — CID 15420612

IUPACmethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
SMILESCOC(=O)CC(C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-16(14-20(22)23-3)21(15-18-10-6-4-7-11-18)17(2)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3/t16?,17-/m1/s1
InChIKeyKSZNTVHXKSJVJB-ZYMOGRSISA-N
MW311.43 g/mol
LogP4.20
Rot. Bonds7

About methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate

methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate (PubChem CID 15420612) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
PubChem CID15420612
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namemethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
SMILESCOC(=O)CC(C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-16(14-20(22)23-3)21(15-18-10-6-4-7-11-18)17(2)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3/t16?,17-/m1/s1
InChIKeyKSZNTVHXKSJVJB-ZYMOGRSISA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
The IUPAC name of methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate (CID 15420612) is methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate.
What is the SMILES notation for methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
The canonical SMILES for methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate is COC(=O)CC(C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
The InChIKey is KSZNTVHXKSJVJB-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H25NO2/c1-16(14-20(22)23-3)21(15-18-10-6-4-7-11-18)17(2)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3/t16?,17-/m1/s1.
What are the key properties of methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate has a molecular weight of 311.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 15420612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).