(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester

C20H25NO2 — CID 10710179

IUPACtert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC2=CC=CC=C2
InChIInChI=1S/C20H25NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-/m0/s1
InChIKeyCWPCDNJHWCSWCZ-SFHVURJKSA-N
MW311.40 g/mol
LogP4.20
Rot. Bonds8

About (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester

(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester (PubChem CID 10710179) has the molecular formula C20H25NO2 and a molecular weight of 311.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
PubChem CID10710179
Molecular FormulaC20H25NO2
Molecular Weight311.40 g/mol
Exact Mass311.19
IUPAC Nametert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC2=CC=CC=C2
InChIInChI=1S/C20H25NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-/m0/s1
InChIKeyCWPCDNJHWCSWCZ-SFHVURJKSA-N
XLogP4.20
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester?
The IUPAC name of (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester (CID 10710179) is tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate.
What is the SMILES notation for (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester?
The canonical SMILES for (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester is CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC2=CC=CC=C2.
What is the InChIKey of (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester?
The InChIKey is CWPCDNJHWCSWCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester?
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester has a molecular weight of 311.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester is sourced from PubChem (CID 10710179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).