tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate

C31H38N2O4 — CID 54337119

IUPACtert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate
SMILESC[C@H](CN[C@H](CC(=O)OC(C)(C)C)c1ccc(N(C)C(=O)OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H38N2O4/c1-23(25-14-10-7-11-15-25)21-32-28(20-29(34)37-31(2,3)4)26-16-18-27(19-17-26)33(5)30(35)36-22-24-12-8-6-9-13-24/h6-19,23,28,32H,20-22H2,1-5H3/t23-,28-/m1/s1
InChIKeyTWGKAEYESBFPAN-QDPGVEIFSA-N
MW502.66 g/mol
LogP6.63
Rot. Bonds10

About tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate

tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate (PubChem CID 54337119) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate
PubChem CID54337119
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Nametert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate
SMILESC[C@H](CN[C@H](CC(=O)OC(C)(C)C)c1ccc(N(C)C(=O)OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H38N2O4/c1-23(25-14-10-7-11-15-25)21-32-28(20-29(34)37-31(2,3)4)26-16-18-27(19-17-26)33(5)30(35)36-22-24-12-8-6-9-13-24/h6-19,23,28,32H,20-22H2,1-5H3/t23-,28-/m1/s1
InChIKeyTWGKAEYESBFPAN-QDPGVEIFSA-N
XLogP6.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate
CID 89143806
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
CID 101273150
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate?
The IUPAC name of tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate (CID 54337119) is tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate?
The canonical SMILES for tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate is C[C@H](CN[C@H](CC(=O)OC(C)(C)C)c1ccc(N(C)C(=O)OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate?
The InChIKey is TWGKAEYESBFPAN-QDPGVEIFSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-23(25-14-10-7-11-15-25)21-32-28(20-29(34)37-31(2,3)4)26-16-18-27(19-17-26)33(5)30(35)36-22-24-12-8-6-9-13-24/h6-19,23,28,32H,20-22H2,1-5H3/t23-,28-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate?
tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate has a molecular weight of 502.66 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate is sourced from PubChem (CID 54337119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).