tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

C27H36N2O5 — CID 10742920

IUPACtert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NC(=O)[C@@](C)(CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-25(2,3)34-23(31)26(4,5)28-22(30)27(6,18-17-20-13-9-7-10-14-20)29-24(32)33-19-21-15-11-8-12-16-21/h7-16H,17-19H2,1-6H3,(H,28,30)(H,29,32)/t27-/m1/s1
InChIKeyNMXXWUKJGRCULF-HHHXNRCGSA-N
MW468.59 g/mol
LogP4.54
Rot. Bonds9

About tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (PubChem CID 10742920) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
PubChem CID10742920
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Nametert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NC(=O)[C@@](C)(CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-25(2,3)34-23(31)26(4,5)28-22(30)27(6,18-17-20-13-9-7-10-14-20)29-24(32)33-19-21-15-11-8-12-16-21/h7-16H,17-19H2,1-6H3,(H,28,30)(H,29,32)/t27-/m1/s1
InChIKeyNMXXWUKJGRCULF-HHHXNRCGSA-N
XLogP4.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 134825774
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
methyl (2R)-2-[[(2R)-2-methyl-4-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]propanoate
CID 10696198
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate
CID 57319144
methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 167527436
tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate
CID 11068916
4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 101043485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (CID 10742920) is tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is CC(C)(C)OC(=O)C(C)(C)NC(=O)[C@@](C)(CCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The InChIKey is NMXXWUKJGRCULF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-25(2,3)34-23(31)26(4,5)28-22(30)27(6,18-17-20-13-9-7-10-14-20)29-24(32)33-19-21-15-11-8-12-16-21/h7-16H,17-19H2,1-6H3,(H,28,30)(H,29,32)/t27-/m1/s1.
What are the key properties of tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate has a molecular weight of 468.59 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 10742920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).