4-[2-(propanoylamino)acetyl]oxybutanoic acid

C9H15NO5 — CID 126720921

IUPAC4-[2-(propanoylamino)acetyl]oxybutanoic acid
SMILESCCC(=O)NCC(=O)OCCCC(=O)O
InChIInChI=1S/C9H15NO5/c1-2-7(11)10-6-9(14)15-5-3-4-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyJEFKYCARVPPDBE-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.08
Rot. Bonds7

About 4-[2-(propanoylamino)acetyl]oxybutanoic acid

4-[2-(propanoylamino)acetyl]oxybutanoic acid (PubChem CID 126720921) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[2-(propanoylamino)acetyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-(propanoylamino)acetyl]oxybutanoic acid
PubChem CID126720921
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-[2-(propanoylamino)acetyl]oxybutanoic acid
SMILESCCC(=O)NCC(=O)OCCCC(=O)O
InChIInChI=1S/C9H15NO5/c1-2-7(11)10-6-9(14)15-5-3-4-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyJEFKYCARVPPDBE-UHFFFAOYSA-N
XLogP-0.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.08
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

4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid
CID 126736416
4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid
CID 20648247
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576
4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
CID 126736358
5-[(2-butoxy-2-oxoethyl)amino]oxy-5-oxopentanoic acid
CID 163011212
5-butanoyloxypentanoic acid
CID 54166172
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
butyl butanoate;hexanedioic acid
CID 175231996
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
decanedioic acid;dibutyl hexanedioate
CID 126582409
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507

Frequently Asked Questions

What is the IUPAC name of 4-[2-(propanoylamino)acetyl]oxybutanoic acid?
The IUPAC name of 4-[2-(propanoylamino)acetyl]oxybutanoic acid (CID 126720921) is 4-[2-(propanoylamino)acetyl]oxybutanoic acid.
What is the SMILES notation for 4-[2-(propanoylamino)acetyl]oxybutanoic acid?
The canonical SMILES for 4-[2-(propanoylamino)acetyl]oxybutanoic acid is CCC(=O)NCC(=O)OCCCC(=O)O.
What is the InChIKey of 4-[2-(propanoylamino)acetyl]oxybutanoic acid?
The InChIKey is JEFKYCARVPPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-2-7(11)10-6-9(14)15-5-3-4-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-[2-(propanoylamino)acetyl]oxybutanoic acid?
4-[2-(propanoylamino)acetyl]oxybutanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propanoylamino)acetyl]oxybutanoic acid is sourced from PubChem (CID 126720921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).