bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C21H25N5O5 — CID 22857905

IUPACbis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C14H19NO4.C7H6N4O/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;12-5(6-8-1-2-9-6)7-10-3-4-11-7/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);1-4H,(H,8,9)(H,10,11)/t11-;/m0./s1
InChIKeyAIVLQUSICCFXJB-MERQFXBCSA-N
MW427.46 g/mol
LogP2.57
Rot. Bonds6

About bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 22857905) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Namebis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID22857905
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Namebis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C14H19NO4.C7H6N4O/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;12-5(6-8-1-2-9-6)7-10-3-4-11-7/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);1-4H,(H,8,9)(H,10,11)/t11-;/m0./s1
InChIKeyAIVLQUSICCFXJB-MERQFXBCSA-N
XLogP2.57
TPSA150.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929

Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 22857905) is bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is AIVLQUSICCFXJB-MERQFXBCSA-N. The full InChI is InChI=1S/C14H19NO4.C7H6N4O/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;12-5(6-8-1-2-9-6)7-10-3-4-11-7/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);1-4H,(H,8,9)(H,10,11)/t11-;/m0./s1.
What are the key properties of bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 427.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22857905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).