(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

C26H33NO7 — CID 172826441

IUPAC(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCOC[C@H](Cc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO7/c1-26(2,3)34-25(31)27(21(18-32-4)15-19-11-7-5-8-12-19)22(24(29)30)16-23(28)33-17-20-13-9-6-10-14-20/h5-14,21-22H,15-18H2,1-4H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyUXTCBYXTPOWVJW-FCHUYYIVSA-N
MW471.55 g/mol
LogP4.07
Rot. Bonds11

About (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 172826441) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID172826441
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCOC[C@H](Cc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO7/c1-26(2,3)34-25(31)27(21(18-32-4)15-19-11-7-5-8-12-19)22(24(29)30)16-23(28)33-17-20-13-9-6-10-14-20/h5-14,21-22H,15-18H2,1-4H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyUXTCBYXTPOWVJW-FCHUYYIVSA-N
XLogP4.07
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
(2R,3R,4R)-5-methoxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-bis(phenylmethoxy)pentanoic acid
CID 11005227
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid
CID 163831748
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175077000
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 172826441) is (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is COC[C@H](Cc1ccccc1)N(C(=O)OC(C)(C)C)[C@H](CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is UXTCBYXTPOWVJW-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H33NO7/c1-26(2,3)34-25(31)27(21(18-32-4)15-19-11-7-5-8-12-19)22(24(29)30)16-23(28)33-17-20-13-9-6-10-14-20/h5-14,21-22H,15-18H2,1-4H3,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 471.55 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 172826441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).