(2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C11H19N3O4 — CID 70899357

IUPAC(2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN1C=NCC1)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-11(2,3)18-10(17)13-8(9(15)16)6-14-5-4-12-7-14/h7-8H,4-6H2,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyRMPQAEFDUQHQMB-QMMMGPOBSA-N
MW257.29 g/mol
LogP0.31
Rot. Bonds4

About (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 70899357) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID70899357
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name(2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN1C=NCC1)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-11(2,3)18-10(17)13-8(9(15)16)6-14-5-4-12-7-14/h7-8H,4-6H2,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyRMPQAEFDUQHQMB-QMMMGPOBSA-N
XLogP0.31
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 70899357) is (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CN1C=NCC1)C(=O)O.
What is the InChIKey of (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RMPQAEFDUQHQMB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-11(2,3)18-10(17)13-8(9(15)16)6-14-5-4-12-7-14/h7-8H,4-6H2,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4,5-dihydroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 70899357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).