2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid

C16H18N2O5 — CID 119199928

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCN1C(=O)c2ccccc2C1=O)C(C)(C)C(=O)O
InChIInChI=1S/C16H18N2O5/c1-16(2,15(22)23)17(3)12(19)8-9-18-13(20)10-6-4-5-7-11(10)14(18)21/h4-7H,8-9H2,1-3H3,(H,22,23)
InChIKeyYJWSDNGMZOLUGB-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.99
Rot. Bonds5

About 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid

2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119199928) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119199928
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCN1C(=O)c2ccccc2C1=O)C(C)(C)C(=O)O
InChIInChI=1S/C16H18N2O5/c1-16(2,15(22)23)17(3)12(19)8-9-18-13(20)10-6-4-5-7-11(10)14(18)21/h4-7H,8-9H2,1-3H3,(H,22,23)
InChIKeyYJWSDNGMZOLUGB-UHFFFAOYSA-N
XLogP0.99
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715
2-methyl-2-[methyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]propanoic acid
CID 119200050
N-[2-(tert-butylamino)-2-oxoethyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 9193681
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119197989
3-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-N-methylpropanamide
CID 94626265
2-methyl-2-[methyl-[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119200744
2-methyl-2-[methyl-(2-phenylacetyl)amino]propanoic acid
CID 62818448
2-methyl-2-[methyl(3-pyrazol-1-ylpropanoyl)amino]propanoic acid
CID 62817737
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate
CID 110315270

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid (CID 119199928) is 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is YJWSDNGMZOLUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-16(2,15(22)23)17(3)12(19)8-9-18-13(20)10-6-4-5-7-11(10)14(18)21/h4-7H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119199928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).