4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid

C12H22N2O5 — CID 171702826

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-8-6-9(15)13-7-4-5-10(16)17/h4-8H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyYQGLFAOPABBGGS-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.88
Rot. Bonds7

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid (PubChem CID 171702826) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
PubChem CID171702826
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-8-6-9(15)13-7-4-5-10(16)17/h4-8H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyYQGLFAOPABBGGS-UHFFFAOYSA-N
XLogP0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.88
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

11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
CID 141218784
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid (CID 171702826) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid is CC(C)(C)OC(=O)NCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid?
The InChIKey is YQGLFAOPABBGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-8-6-9(15)13-7-4-5-10(16)17/h4-8H2,1-3H3,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid is sourced from PubChem (CID 171702826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).