(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid

C12H21NO6 — CID 107820770

IUPAC(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
SMILESCCOCCCC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H21NO6/c1-3-19-8-4-5-10(14)13-9(12(16)17)6-7-11(15)18-2/h9H,3-8H2,1-2H3,(H,13,14)(H,16,17)/t9-/m1/s1
InChIKeyMZHQYAPZWDOQQU-SECBINFHSA-N
MW275.30 g/mol
LogP0.33
Rot. Bonds10

About (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid

(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 107820770) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID107820770
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
SMILESCCOCCCC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H21NO6/c1-3-19-8-4-5-10(14)13-9(12(16)17)6-7-11(15)18-2/h9H,3-8H2,1-2H3,(H,13,14)(H,16,17)/t9-/m1/s1
InChIKeyMZHQYAPZWDOQQU-SECBINFHSA-N
XLogP0.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 158135994
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
2-(6-aminohexanoylamino)-5-methoxy-5-oxopentanoic acid
CID 82787226
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
(2S)-5-amino-2-(3-ethoxypropanoylamino)-5-oxopentanoic acid
CID 62591193
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141
(2S)-2-[[2-(ethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005133
2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid
CID 82786423
2-[[2-(2-aminoethoxy)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82786420
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid (CID 107820770) is (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid is CCOCCCC(=O)N[C@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is MZHQYAPZWDOQQU-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO6/c1-3-19-8-4-5-10(14)13-9(12(16)17)6-7-11(15)18-2/h9H,3-8H2,1-2H3,(H,13,14)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid?
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 275.30 g/mol, XLogP of 0.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).