tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate

C38H46N2O2 — CID 139038051

IUPACtert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate
SMILESCC(C)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H46N2O2/c1-30(2)40(29-33-22-14-8-15-23-33)35(26-36(41)42-38(3,4)5)37(34-24-16-9-17-25-34)39(27-31-18-10-6-11-19-31)28-32-20-12-7-13-21-32/h6-25,30,35,37H,26-29H2,1-5H3/t35-,37+/m1/s1
InChIKeyIGDPZJLWIIZAOC-BZFILIQBSA-N
MW562.80 g/mol
LogP8.44
Rot. Bonds13

About tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate

tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate (PubChem CID 139038051) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate
PubChem CID139038051
Molecular FormulaC38H46N2O2
Molecular Weight562.80 g/mol
Exact Mass562.36
IUPAC Nametert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate
SMILESCC(C)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H46N2O2/c1-30(2)40(29-33-22-14-8-15-23-33)35(26-36(41)42-38(3,4)5)37(34-24-16-9-17-25-34)39(27-31-18-10-6-11-19-31)28-32-20-12-7-13-21-32/h6-25,30,35,37H,26-29H2,1-5H3/t35-,37+/m1/s1
InChIKeyIGDPZJLWIIZAOC-BZFILIQBSA-N
XLogP8.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate
CID 135001314
Propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate
CID 102007827
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
CID 15453755
Tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 22146743
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate
CID 53726154
(S)-3-[(R)-benzyl-(1-phenyl-ethyl)-amino]-3-(3-fluoro-phenyl)-propionic acid tert-butyl ester
CID 57120104
tert-butyl (3R)-3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 69661800
tert-butyl (3S)-3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 69661802
Ethyl 3-[benzyl(1-phenylethyl)amino]-3-(3-fluoro-4-phenylphenyl)propanoate
CID 69779747
3-[Benzyl-(1(R)-phenylethyl)-amino]-3-(2-fluoro-biphenyl-4-yl)-propionic acid ethyl ester
CID 69779750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate?
The IUPAC name of tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate (CID 139038051) is tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate?
The canonical SMILES for tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate is CC(C)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate?
The InChIKey is IGDPZJLWIIZAOC-BZFILIQBSA-N. The full InChI is InChI=1S/C38H46N2O2/c1-30(2)40(29-33-22-14-8-15-23-33)35(26-36(41)42-38(3,4)5)37(34-24-16-9-17-25-34)39(27-31-18-10-6-11-19-31)28-32-20-12-7-13-21-32/h6-25,30,35,37H,26-29H2,1-5H3/t35-,37+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate?
tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate has a molecular weight of 562.80 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate is sourced from PubChem (CID 139038051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).