tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate

C31H39NO4S — CID 58789289

IUPACtert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
SMILESCC(C)S(=O)(=O)c1ccccc1[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C31H39NO4S/c1-23(2)37(34,35)29-20-14-13-19-27(29)28(21-30(33)36-31(4,5)6)32(22-25-15-9-7-10-16-25)24(3)26-17-11-8-12-18-26/h7-20,23-24,28H,21-22H2,1-6H3/t24-,28-/m1/s1
InChIKeyWVWDKKFZACWBFB-UFHPHHKVSA-N
MW521.72 g/mol
LogP6.91
Rot. Bonds10

About tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate

tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate (PubChem CID 58789289) has the molecular formula C31H39NO4S and a molecular weight of 521.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
PubChem CID58789289
Molecular FormulaC31H39NO4S
Molecular Weight521.72 g/mol
Exact Mass521.26
IUPAC Nametert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
SMILESCC(C)S(=O)(=O)c1ccccc1[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C31H39NO4S/c1-23(2)37(34,35)29-20-14-13-19-27(29)28(21-30(33)36-31(4,5)6)32(22-25-15-9-7-10-16-25)24(3)26-17-11-8-12-18-26/h7-20,23-24,28H,21-22H2,1-6H3/t24-,28-/m1/s1
InChIKeyWVWDKKFZACWBFB-UFHPHHKVSA-N
XLogP6.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
CID 134918783
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 122472814
tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate
CID 140935723
tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
CID 10863232
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 71490563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate?
The IUPAC name of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate (CID 58789289) is tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate.
What is the SMILES notation for tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate?
The canonical SMILES for tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate is CC(C)S(=O)(=O)c1ccccc1[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate?
The InChIKey is WVWDKKFZACWBFB-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H39NO4S/c1-23(2)37(34,35)29-20-14-13-19-27(29)28(21-30(33)36-31(4,5)6)32(22-25-15-9-7-10-16-25)24(3)26-17-11-8-12-18-26/h7-20,23-24,28H,21-22H2,1-6H3/t24-,28-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate?
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate has a molecular weight of 521.72 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 58789289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).