4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid

C10H17NO6 — CID 126736416

IUPAC4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid
SMILESCC(C)OC(=O)NCC(=O)OCCCC(=O)O
InChIInChI=1S/C10H17NO6/c1-7(2)17-10(15)11-6-9(14)16-5-3-4-8(12)13/h7H,3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyQQDZWQCGPROALN-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.53
Rot. Bonds7

About 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid

4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid (PubChem CID 126736416) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid
PubChem CID126736416
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid
SMILESCC(C)OC(=O)NCC(=O)OCCCC(=O)O
InChIInChI=1S/C10H17NO6/c1-7(2)17-10(15)11-6-9(14)16-5-3-4-8(12)13/h7H,3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyQQDZWQCGPROALN-UHFFFAOYSA-N
XLogP0.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.53
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

4-hydroxybutyl 2-(propan-2-yloxycarbonylamino)acetate
CID 126736458
4-[2-(propanoylamino)acetyl]oxybutanoic acid
CID 126720921
4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
CID 126736358
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid
CID 175389566
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid
CID 65285506
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
CID 139322704
4-methylpentyl 2-(butoxycarbonylamino)acetate
CID 6422769
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
2-hydroxy-2-methyl-3-(propan-2-yloxycarbonylamino)propanoic acid
CID 66174218

Frequently Asked Questions

What is the IUPAC name of 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid?
The IUPAC name of 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid (CID 126736416) is 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid.
What is the SMILES notation for 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid?
The canonical SMILES for 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid is CC(C)OC(=O)NCC(=O)OCCCC(=O)O.
What is the InChIKey of 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid?
The InChIKey is QQDZWQCGPROALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-7(2)17-10(15)11-6-9(14)16-5-3-4-8(12)13/h7H,3-6H2,1-2H3,(H,11,15)(H,12,13).
What are the key properties of 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid?
4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid is sourced from PubChem (CID 126736416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).