2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid

C14H23N3O4 — CID 66132929

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-5-6-17-9-15-8-10(17)7-11(12(18)19)16-13(20)21-14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyUBYSDQVNOPXYGF-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.81
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid (PubChem CID 66132929) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
PubChem CID66132929
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-5-6-17-9-15-8-10(17)7-11(12(18)19)16-13(20)21-14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyUBYSDQVNOPXYGF-UHFFFAOYSA-N
XLogP1.81
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
CID 103696814
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[2-[(3-propylimidazol-4-yl)methylamino]pentyl]carbamate
CID 107253763
3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881395
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
(2R)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91844872
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881614
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid (CID 66132929) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid is CCCn1cncc1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid?
The InChIKey is UBYSDQVNOPXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-6-17-9-15-8-10(17)7-11(12(18)19)16-13(20)21-14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 66132929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).