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

C15H16N2O5 — CID 119208715

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O5/c1-9(15(21)22)16(2)12(18)7-8-17-13(19)10-5-3-4-6-11(10)14(17)20/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyCUJFYDPGUVDCHX-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.60
Rot. Bonds5

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

2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid (PubChem CID 119208715) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
PubChem CID119208715
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O5/c1-9(15(21)22)16(2)12(18)7-8-17-13(19)10-5-3-4-6-11(10)14(17)20/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyCUJFYDPGUVDCHX-UHFFFAOYSA-N
XLogP0.60
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.60
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-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119197989
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119199928
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid
CID 122083156
3-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-N-methylpropanamide
CID 94626265
4-(1,3-dioxoisoindol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 46588371
2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate
CID 110315270
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid (CID 119208715) is 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid?
The InChIKey is CUJFYDPGUVDCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9(15(21)22)16(2)12(18)7-8-17-13(19)10-5-3-4-6-11(10)14(17)20/h3-6,9H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid?
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid has a molecular weight of 304.30 g/mol, XLogP of 0.60, 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]propanoic acid is sourced from PubChem (CID 119208715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).