2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid

C12H22N2O5 — CID 82786423

IUPAC2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCCNC(C)CC(=O)NC(CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-13-8(2)7-10(15)14-9(12(17)18)5-6-11(16)19-3/h8-9,13H,4-7H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyXYJAPSPBQNGKPI-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.10
Rot. Bonds9

About 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid

2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82786423) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID82786423
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCCNC(C)CC(=O)NC(CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-13-8(2)7-10(15)14-9(12(17)18)5-6-11(16)19-3/h8-9,13H,4-7H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyXYJAPSPBQNGKPI-UHFFFAOYSA-N
XLogP-0.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(ethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005133
(2R)-2-[(3-amino-4-methylpentanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824435
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820679
2-(6-aminohexanoylamino)-5-methoxy-5-oxopentanoic acid
CID 82787226
5-methoxy-2-[[2-(2-methoxyethylamino)acetyl]amino]-5-oxopentanoic acid
CID 82786530

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid (CID 82786423) is 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid is CCNC(C)CC(=O)NC(CCC(=O)OC)C(=O)O.
What is the InChIKey of 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is XYJAPSPBQNGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-13-8(2)7-10(15)14-9(12(17)18)5-6-11(16)19-3/h8-9,13H,4-7H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid?
2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)butanoylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82786423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).