(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C15H19Cl2NO4 — CID 29416345

IUPAC(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H](N)CC(=O)O
InChIInChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)13(11(18)7-12(19)20)8-4-5-9(16)10(17)6-8/h4-6,11,13H,7,18H2,1-3H3,(H,19,20)/t11-,13-/m1/s1
InChIKeyCSUPNWRRSHYKBP-DGCLKSJQSA-N
MW348.23 g/mol
LogP3.22
Rot. Bonds5

About (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 29416345) has the molecular formula C15H19Cl2NO4 and a molecular weight of 348.23 g/mol. Its IUPAC name is (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID29416345
Molecular FormulaC15H19Cl2NO4
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Name(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H](N)CC(=O)O
InChIInChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)13(11(18)7-12(19)20)8-4-5-9(16)10(17)6-8/h4-6,11,13H,7,18H2,1-3H3,(H,19,20)/t11-,13-/m1/s1
InChIKeyCSUPNWRRSHYKBP-DGCLKSJQSA-N
XLogP3.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(3R,4R)-3-amino-4-(2-chlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416174
(3R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820615
(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 29416776
2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154054083
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 95170386
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate
CID 68882033

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 29416345) is (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H](N)CC(=O)O.
What is the InChIKey of (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is CSUPNWRRSHYKBP-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)13(11(18)7-12(19)20)8-4-5-9(16)10(17)6-8/h4-6,11,13H,7,18H2,1-3H3,(H,19,20)/t11-,13-/m1/s1.
What are the key properties of (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 348.23 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 29416345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).