(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H21N3O4 — CID 23660010

IUPAC(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C)cn1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)16(5)10(11(17)18)6-9-7-15(4)8-14-9/h7-8,10H,6H2,1-5H3,(H,17,18)/t10-/m0/s1
InChIKeyVCVFNFDLQXATPG-JTQLQIEISA-N
MW283.33 g/mol
LogP1.28
Rot. Bonds4

About (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 23660010) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID23660010
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C)cn1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)16(5)10(11(17)18)6-9-7-15(4)8-14-9/h7-8,10H,6H2,1-5H3,(H,17,18)/t10-/m0/s1
InChIKeyVCVFNFDLQXATPG-JTQLQIEISA-N
XLogP1.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 23660010) is (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C)cn1)C(=O)O.
What is the InChIKey of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is VCVFNFDLQXATPG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)16(5)10(11(17)18)6-9-7-15(4)8-14-9/h7-8,10H,6H2,1-5H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 23660010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).