3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid

C13H24N2O5 — CID 81069528

IUPAC3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid
SMILESCCOC(=O)CCCNC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C13H24N2O5/c1-3-10(8-11(16)17)9-15-13(19)14-7-5-6-12(18)20-4-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyUHFBQEWDFZAWJU-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.13
Rot. Bonds10

About 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid

3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 81069528) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid
PubChem CID81069528
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid
SMILESCCOC(=O)CCCNC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C13H24N2O5/c1-3-10(8-11(16)17)9-15-13(19)14-7-5-6-12(18)20-4-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyUHFBQEWDFZAWJU-UHFFFAOYSA-N
XLogP1.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
CID 81066484
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
10-ethoxy-3-ethyl-10-oxodecanoic acid
CID 89315767
2-[[(3-ethoxy-3-oxopropyl)carbamoylamino]methyl]butanoic acid
CID 65221683
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid (CID 81069528) is 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid is CCOC(=O)CCCNC(=O)NCC(CC)CC(=O)O.
What is the InChIKey of 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is UHFBQEWDFZAWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-3-10(8-11(16)17)9-15-13(19)14-7-5-6-12(18)20-4-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,19).
What are the key properties of 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid?
3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81069528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).