tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate

C31H38N2O3 — CID 177486996

IUPACtert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H]([11CH2]c1ccccc1)N(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H38N2O3/c1-23(2)21-27(30(35)36-31(3,4)5)32-29(34)28(22-24-15-9-6-10-16-24)33(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,21-22H2,1-5H3,(H,32,34)/t27-,28+/m1/s1/i22-1
InChIKeyVFUUXFGMDPQBBX-PBNBFGABSA-N
MW485.66 g/mol
LogP6.31
Rot. Bonds10

About tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate

tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate (PubChem CID 177486996) has the molecular formula C31H38N2O3 and a molecular weight of 485.66 g/mol. Its IUPAC name is tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
PubChem CID177486996
Molecular FormulaC31H38N2O3
Molecular Weight485.66 g/mol
Exact Mass485.30
IUPAC Nametert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H]([11CH2]c1ccccc1)N(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H38N2O3/c1-23(2)21-27(30(35)36-31(3,4)5)32-29(34)28(22-24-15-9-6-10-16-24)33(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,21-22H2,1-5H3,(H,32,34)/t27-,28+/m1/s1/i22-1
InChIKeyVFUUXFGMDPQBBX-PBNBFGABSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 175800813
benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 141449734
tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate
CID 158441140
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855
tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18046730
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate?
The IUPAC name of tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate (CID 177486996) is tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate is CC(C)C[C@@H](NC(=O)[C@H]([11CH2]c1ccccc1)N(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate?
The InChIKey is VFUUXFGMDPQBBX-PBNBFGABSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-23(2)21-27(30(35)36-31(3,4)5)32-29(34)28(22-24-15-9-6-10-16-24)33(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,21-22H2,1-5H3,(H,32,34)/t27-,28+/m1/s1/i22-1.
What are the key properties of tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate?
tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate has a molecular weight of 485.66 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate is sourced from PubChem (CID 177486996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).