(2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid

C22H33NO6 — CID 22866084

IUPAC(2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid
SMILESCN(C(=O)OCc1ccccc1)[C@](C(=O)O)(C(CC(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H33NO6/c1-20(2,3)16(13-17(24)25)22(18(26)27,21(4,5)6)23(7)19(28)29-14-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,24,25)(H,26,27)/t16?,22-/m0/s1
InChIKeyUBRODBBANCGJPO-XLDIYJRPSA-N
MW407.51 g/mol
LogP4.26
Rot. Bonds7

About (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid

(2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid (PubChem CID 22866084) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid
PubChem CID22866084
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name(2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid
SMILESCN(C(=O)OCc1ccccc1)[C@](C(=O)O)(C(CC(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H33NO6/c1-20(2,3)16(13-17(24)25)22(18(26)27,21(4,5)6)23(7)19(28)29-14-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,24,25)(H,26,27)/t16?,22-/m0/s1
InChIKeyUBRODBBANCGJPO-XLDIYJRPSA-N
XLogP4.26
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 70898291
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 176618004
2-[methyl(phenylmethoxycarbonyl)amino]-2-pyridin-2-ylpropanoic acid
CID 103664078
(2S)-2,4-dimethyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid;N-methylacetamide
CID 70611744
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
The IUPAC name of (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid (CID 22866084) is (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
The canonical SMILES for (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid is CN(C(=O)OCc1ccccc1)[C@](C(=O)O)(C(CC(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
The InChIKey is UBRODBBANCGJPO-XLDIYJRPSA-N. The full InChI is InChI=1S/C22H33NO6/c1-20(2,3)16(13-17(24)25)22(18(26)27,21(4,5)6)23(7)19(28)29-14-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,24,25)(H,26,27)/t16?,22-/m0/s1.
What are the key properties of (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
(2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid has a molecular weight of 407.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-ditert-butyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanedioic acid is sourced from PubChem (CID 22866084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).