(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid

C18H24N4O4 — CID 68811797

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(CCc2ccccn2)cn1)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(25)21-15(16(23)24)10-14-11-22(12-20-14)9-7-13-6-4-5-8-19-13/h4-6,8,11-12,15H,7,9-10H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1
InChIKeyULCFGLZBQVTRJE-HNNXBMFYSA-N
MW360.41 g/mol
LogP2.04
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid (PubChem CID 68811797) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid
PubChem CID68811797
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(CCc2ccccn2)cn1)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(25)21-15(16(23)24)10-14-11-22(12-20-14)9-7-13-6-4-5-8-19-13/h4-6,8,11-12,15H,7,9-10H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1
InChIKeyULCFGLZBQVTRJE-HNNXBMFYSA-N
XLogP2.04
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid (CID 68811797) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cn(CCc2ccccn2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid?
The InChIKey is ULCFGLZBQVTRJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(2,3)26-17(25)21-15(16(23)24)10-14-11-22(12-20-14)9-7-13-6-4-5-8-19-13/h4-6,8,11-12,15H,7,9-10H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid has a molecular weight of 360.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-pyridin-2-ylethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 68811797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).