benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate

C18H18N2O3 — CID 69483556

IUPACbenzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate
SMILESN#Cc1cccc(CC(N)(CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H18N2O3/c19-11-16-8-4-7-15(9-16)10-18(20,13-21)17(22)23-12-14-5-2-1-3-6-14/h1-9,21H,10,12-13,20H2
InChIKeySHVDPDBEMZBVMX-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.53
Rot. Bonds6

About benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate

benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate (PubChem CID 69483556) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate
PubChem CID69483556
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namebenzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate
SMILESN#Cc1cccc(CC(N)(CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H18N2O3/c19-11-16-8-4-7-15(9-16)10-18(20,13-21)17(22)23-12-14-5-2-1-3-6-14/h1-9,21H,10,12-13,20H2
InChIKeySHVDPDBEMZBVMX-UHFFFAOYSA-N
XLogP1.53
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate?
The IUPAC name of benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate (CID 69483556) is benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate.
What is the SMILES notation for benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate?
The canonical SMILES for benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate is N#Cc1cccc(CC(N)(CO)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate?
The InChIKey is SHVDPDBEMZBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c19-11-16-8-4-7-15(9-16)10-18(20,13-21)17(22)23-12-14-5-2-1-3-6-14/h1-9,21H,10,12-13,20H2.
What are the key properties of benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate?
benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate has a molecular weight of 310.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate is sourced from PubChem (CID 69483556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).