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

C12H19N3O4 — CID 7018763

IUPAC(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1cncc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-7-15(8)4/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyBGZFLUIZBZNCTI-VIFPVBQESA-N
MW269.30 g/mol
LogP0.94
Rot. Bonds4

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

(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 7018763) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID7018763
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1cncc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-7-15(8)4/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyBGZFLUIZBZNCTI-VIFPVBQESA-N
XLogP0.94
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.94
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)propanoic acid
CID 66132929
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
CID 103696814
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
(2R)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91844872
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate
CID 129397429
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 7018763) is (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cn1cncc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BGZFLUIZBZNCTI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-7-15(8)4/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 7018763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).