4-(butylamino)-5-methoxy-5-oxopentanoic acid

C10H19NO4 — CID 174549322

IUPAC4-(butylamino)-5-methoxy-5-oxopentanoic acid
SMILESCCCCNC(CCC(=O)O)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-3-4-7-11-8(10(14)15-2)5-6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyCTQLBWOTXMTVRL-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.78
Rot. Bonds8

About 4-(butylamino)-5-methoxy-5-oxopentanoic acid

4-(butylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 174549322) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-(butylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(butylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID174549322
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name4-(butylamino)-5-methoxy-5-oxopentanoic acid
SMILESCCCCNC(CCC(=O)O)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-3-4-7-11-8(10(14)15-2)5-6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyCTQLBWOTXMTVRL-UHFFFAOYSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-aminooxy-5-oxo-4-(pentylamino)pentanoic acid
CID 174834752
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
(4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 88683044
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid
CID 87316938
4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
CID 175117111
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
3-[(1-methoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 115352380
dimethyl 2-(butylamino)butanedioate
CID 19380122
methyl 2-(propylamino)octanoate
CID 60795997

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 4-(butylamino)-5-methoxy-5-oxopentanoic acid (CID 174549322) is 4-(butylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 4-(butylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 4-(butylamino)-5-methoxy-5-oxopentanoic acid is CCCCNC(CCC(=O)O)C(=O)OC.
What is the InChIKey of 4-(butylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is CTQLBWOTXMTVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-4-7-11-8(10(14)15-2)5-6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-(butylamino)-5-methoxy-5-oxopentanoic acid?
4-(butylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 174549322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).