(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid

C21H27NO4 — CID 101020538

IUPAC(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid
SMILESCC[C@@H](OCOC)[C@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-3-19(26-16-25-2)20(21(23)24)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19-20H,3,14-16H2,1-2H3,(H,23,24)/t19-,20-/m1/s1
InChIKeyZDUAOPLFPGFUPQ-WOJBJXKFSA-N
MW357.45 g/mol
LogP3.54
Rot. Bonds11

About (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid

(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid (PubChem CID 101020538) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid
PubChem CID101020538
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid
SMILESCC[C@@H](OCOC)[C@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-3-19(26-16-25-2)20(21(23)24)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19-20H,3,14-16H2,1-2H3,(H,23,24)/t19-,20-/m1/s1
InChIKeyZDUAOPLFPGFUPQ-WOJBJXKFSA-N
XLogP3.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
methyl N-[(2S)-2-(dibenzylamino)propyl]carbamate
CID 10913976
(2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol
CID 44632379
3-[benzyl(ethyl)amino]-2-methylbutanoic acid
CID 79406218
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
2-[benzyl(ethyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 84751344
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid?
The IUPAC name of (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid (CID 101020538) is (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid.
What is the SMILES notation for (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid?
The canonical SMILES for (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid is CC[C@@H](OCOC)[C@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid?
The InChIKey is ZDUAOPLFPGFUPQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-19(26-16-25-2)20(21(23)24)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19-20H,3,14-16H2,1-2H3,(H,23,24)/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid?
(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid is sourced from PubChem (CID 101020538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).