(2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine

C22H31FN2O4 — CID 175791945

IUPAC(2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine
SMILESCOC[C@@H](F)CN.C[C@@](CO)(C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3.C4H10FNO/c1-18(14-20,17(21)22)19(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;1-7-3-4(5)2-6/h2-11,20H,12-14H2,1H3,(H,21,22);4H,2-3,6H2,1H3/t18-;4-/m10/s1
InChIKeyYVWDPHSYGHBHFS-FVNYRRFNSA-N
MW406.50 g/mol
LogP2.45
Rot. Bonds10

About (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine

(2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine (PubChem CID 175791945) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine.

Molecular Properties

Compound Name(2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine
PubChem CID175791945
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name(2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine
SMILESCOC[C@@H](F)CN.C[C@@](CO)(C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3.C4H10FNO/c1-18(14-20,17(21)22)19(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;1-7-3-4(5)2-6/h2-11,20H,12-14H2,1H3,(H,21,22);4H,2-3,6H2,1H3/t18-;4-/m10/s1
InChIKeyYVWDPHSYGHBHFS-FVNYRRFNSA-N
XLogP2.45
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
CID 175040601
2-N-benzyl-2-N-(2-methoxyethyl)-2-methylpropane-1,2-diamine
CID 130979555
N-benzyl-N-(1-methoxypropan-2-yl)-2,2-dimethylpropanamide
CID 117060748
2-N,2-N-dibenzyl-3-methoxy-2-methylpropane-1,2-diamine
CID 130158297
[(2R)-1-deuterio-2-(methoxymethyl)-3,3-dimethylbutyl]benzene
CID 100952934
N-benzyl-2,2-difluoro-N-(2-methoxyethyl)acetamide
CID 103515233
2-(aminomethyl)-N-benzyl-N-ethyl-4,4-dimethylpentanamide
CID 107471113
N-[2-[benzyl(2-methoxyethyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide
CID 134099282
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267
2-N-benzyl-3-methoxy-2-N-propylpropane-1,2-diamine
CID 131068415
(1-amino-3-methoxypropan-2-yl)-phenylphosphinic acid
CID 15309993
[2-(dibenzylamino)-3-fluoropropyl] N-tert-butylcarbamate
CID 135206134

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine?
The IUPAC name of (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine (CID 175791945) is (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine.
What is the SMILES notation for (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine?
The canonical SMILES for (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine is COC[C@@H](F)CN.C[C@@](CO)(C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine?
The InChIKey is YVWDPHSYGHBHFS-FVNYRRFNSA-N. The full InChI is InChI=1S/C18H21NO3.C4H10FNO/c1-18(14-20,17(21)22)19(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;1-7-3-4(5)2-6/h2-11,20H,12-14H2,1H3,(H,21,22);4H,2-3,6H2,1H3/t18-;4-/m10/s1.
What are the key properties of (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine?
(2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine has a molecular weight of 406.50 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dibenzylamino)-3-hydroxy-2-methylpropanoic acid;(2S)-2-fluoro-3-methoxypropan-1-amine is sourced from PubChem (CID 175791945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).