2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

C21H29NO8 — CID 11101928

IUPAC2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H29NO8/c1-20(2,3)29-18(26)22(19(27)30-21(4,5)6)15(17(24)25)12-16(23)28-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,24,25)
InChIKeyHMCLQDDEIXDERR-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.75
Rot. Bonds6

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 11101928) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID11101928
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H29NO8/c1-20(2,3)29-18(26)22(19(27)30-21(4,5)6)15(17(24)25)12-16(23)28-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,24,25)
InChIKeyHMCLQDDEIXDERR-UHFFFAOYSA-N
XLogP3.75
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 172826441
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 11101928) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is HMCLQDDEIXDERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO8/c1-20(2,3)29-18(26)22(19(27)30-21(4,5)6)15(17(24)25)12-16(23)28-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,24,25).
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 423.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 11101928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).