tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate

C26H29NO2 — CID 101360672

IUPACtert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO2/c1-26(2,3)29-24(28)19-23(20-13-7-4-8-14-20)27-25(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23,25,27H,19H2,1-3H3/t23-/m1/s1
InChIKeyHSKWSRROFHEEGH-HSZRJFAPSA-N
MW387.52 g/mol
LogP5.84
Rot. Bonds7

About tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate

tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate (PubChem CID 101360672) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate
PubChem CID101360672
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Nametert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO2/c1-26(2,3)29-24(28)19-23(20-13-7-4-8-14-20)27-25(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23,25,27H,19H2,1-3H3/t23-/m1/s1
InChIKeyHSKWSRROFHEEGH-HSZRJFAPSA-N
XLogP5.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-3-phenylacetylamino-propionic acid
CID 3102733
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Tert-butyl 3-amino-3-phenylpropanoate
CID 14557402
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334
3-[(Diphenylacetyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3652082
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
Acetic acid, diphenyl-, beta-(dimethylamino)phenethyl ester, hydrochloride
CID 56957
Acetic acid, diphenyl-, beta-(diethylamino)phenethyl ester, hydrochloride
CID 57014
Ethyl (3S)-3-(4,4-difluorocyclohexane-1-carboxamido)-3-phenylpropanoate
CID 20609968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate?
The IUPAC name of tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate (CID 101360672) is tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate is CC(C)(C)OC(=O)C[C@@H](NC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate?
The InChIKey is HSKWSRROFHEEGH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29NO2/c1-26(2,3)29-24(28)19-23(20-13-7-4-8-14-20)27-25(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23,25,27H,19H2,1-3H3/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate?
tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate has a molecular weight of 387.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate is sourced from PubChem (CID 101360672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).