(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C13H22N2O6 — CID 106931636

IUPAC(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(=O)NCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-8(16)14-7-10(17)15-9(12(19)20)5-6-11(18)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,19,20)/t9-/m1/s1
InChIKeyCJHAVRFDXZUMCA-SECBINFHSA-N
MW302.33 g/mol
LogP-0.19
Rot. Bonds7

About (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 106931636) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID106931636
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(=O)NCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-8(16)14-7-10(17)15-9(12(19)20)5-6-11(18)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,19,20)/t9-/m1/s1
InChIKeyCJHAVRFDXZUMCA-SECBINFHSA-N
XLogP-0.19
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
CID 155064950
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
(2R)-2-[(2-acetamidoacetyl)amino]pentanoic acid
CID 107562837
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931669
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid
CID 131721921
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
(2R)-5-[(2-methylpropan-2-yl)oxy]-2-[[methyl(propyl)carbamoyl]amino]-5-oxopentanoic acid
CID 106931728
2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 91282853
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 106931636) is (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(=O)NCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is CJHAVRFDXZUMCA-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-8(16)14-7-10(17)15-9(12(19)20)5-6-11(18)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 302.33 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 106931636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).