(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid

C21H27NO3 — CID 175040601

IUPAC(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@](CO)(C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO3/c1-20(2,3)21(16-23,19(24)25)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,23H,14-16H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyLTEPVFNUYPFDMX-OAQYLSRUSA-N
MW341.45 g/mol
LogP3.55
Rot. Bonds7

About (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid

(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid (PubChem CID 175040601) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
PubChem CID175040601
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@](CO)(C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO3/c1-20(2,3)21(16-23,19(24)25)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,23H,14-16H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyLTEPVFNUYPFDMX-OAQYLSRUSA-N
XLogP3.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-(1-hydroxy-2-methylpropan-2-yl)amino]acetonitrile
CID 155126921
(2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine
CID 175791945
(2S)-2-benzyl-2-(dibenzylamino)pentanoic acid
CID 66813994
2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
CID 19868014
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836
benzyl-[tert-butyl(carboxy)amino]carbamic acid
CID 66680917
3-[benzyl(methyl)amino]-2,2-dimethylpropan-1-ol
CID 13422168
2-[[benzyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 61265938
N-[(4-tert-butylphenyl)methyl]-N-hydroxybenzamide
CID 177290710
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid (CID 175040601) is (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid is CC(C)(C)[C@@](CO)(C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid?
The InChIKey is LTEPVFNUYPFDMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27NO3/c1-20(2,3)21(16-23,19(24)25)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,23H,14-16H2,1-3H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid?
(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175040601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).