2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H18N2O6 — CID 134258013

IUPAC2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O6/c1-12(2,3)21-11(20)14-7-13(4,10(18)19)15-8(16)5-6-9(15)17/h5-6H,7H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyPWEHUZVUNAYYFV-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.28
Rot. Bonds4

About 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 134258013) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID134258013
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O6/c1-12(2,3)21-11(20)14-7-13(4,10(18)19)15-8(16)5-6-9(15)17/h5-6H,7H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyPWEHUZVUNAYYFV-UHFFFAOYSA-N
XLogP0.28
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(tert-butoxycarbonylamino)-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 13875585
(Z)-4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid
CID 89910545
Mal-L-PA-NH-Boc
CID 89910547
(R)-3-(Boc-amino)-2-(2,5-dioxo-2,5-dihydro-1-pyrrolyl)propanoic Acid
CID 118506993
(S)-3-(tert-Butoxycarbonylamino)-2-[((Z)-3-carboxypropenoyl)amino]propanoic acid
CID 123757673
4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid
CID 123992120
(R)-3-((tert-Butoxycarbonyl)amino)-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 127239841
(2S)-2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 129207929
3-[[(Z)-3-carboxyprop-2-enoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 134249152
3-(2,5-Dioxopyrrol-1-yl)azetidine-3-carboxylic acid
CID 134249524
3-(2,5-Dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 134249691
(Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid
CID 134257997

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 134258013) is 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(C)(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PWEHUZVUNAYYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-12(2,3)21-11(20)14-7-13(4,10(18)19)15-8(16)5-6-9(15)17/h5-6H,7H2,1-4H3,(H,14,20)(H,18,19).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 134258013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).