3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H25N3O4 — CID 170881395

IUPAC3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCn1ccnc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25N3O4/c1-5-6-8-18-9-7-16-12(18)10-11(13(19)20)17-14(21)22-15(2,3)4/h7,9,11H,5-6,8,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyQARYWCDJHMWRIH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.20
Rot. Bonds7

About 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881395) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881395
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCn1ccnc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25N3O4/c1-5-6-8-18-9-7-16-12(18)10-11(13(19)20)17-14(21)22-15(2,3)4/h7,9,11H,5-6,8,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyQARYWCDJHMWRIH-UHFFFAOYSA-N
XLogP2.20
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
CID 107246928
3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881614
tert-butyl N-[3-methyl-1-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
CID 107248747
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
2-[[5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid
CID 175105996
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763

Frequently Asked Questions

What is the IUPAC name of 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881395) is 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCCn1ccnc1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QARYWCDJHMWRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-5-6-8-18-9-7-16-12(18)10-11(13(19)20)17-14(21)22-15(2,3)4/h7,9,11H,5-6,8,10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).