(2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H18N2O6 — CID 129207929

IUPAC(2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)O)N1C(=O)C=CC1O
InChIInChI=1S/C12H18N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7-8,15H,6H2,1-3H3,(H,13,19)(H,17,18)/t7-,8?/m0/s1
InChIKeyBFJZLEDVAWLIJF-JAMMHHFISA-N
MW286.28 g/mol
LogP-0.32
Rot. Bonds4

About (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 129207929) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID129207929
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)O)N1C(=O)C=CC1O
InChIInChI=1S/C12H18N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7-8,15H,6H2,1-3H3,(H,13,19)(H,17,18)/t7-,8?/m0/s1
InChIKeyBFJZLEDVAWLIJF-JAMMHHFISA-N
XLogP-0.32
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 129207929) is (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC[C@@H](C(=O)O)N1C(=O)C=CC1O.
What is the InChIKey of (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BFJZLEDVAWLIJF-JAMMHHFISA-N. The full InChI is InChI=1S/C12H18N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7-8,15H,6H2,1-3H3,(H,13,19)(H,17,18)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 286.28 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 129207929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).