3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid

C17H20N2O5 — CID 119190371

IUPAC3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O5/c1-11(2)9-18(8-7-15(21)22)14(20)10-19-16(23)12-5-3-4-6-13(12)17(19)24/h3-6,11H,7-10H2,1-2H3,(H,21,22)
InChIKeyKYJQYMSHSFJIJQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.24
Rot. Bonds7

About 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190371) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190371
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O5/c1-11(2)9-18(8-7-15(21)22)14(20)10-19-16(23)12-5-3-4-6-13(12)17(19)24/h3-6,11H,7-10H2,1-2H3,(H,21,22)
InChIKeyKYJQYMSHSFJIJQ-UHFFFAOYSA-N
XLogP1.24
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.24
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-methylidene-3-oxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 119193158
3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
CID 60987323
5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-prop-2-enylacetamide
CID 84558909
methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate
CID 55891926
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356
N-benzhydryl-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 8918958
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065
(2R)-2-(1,3-dioxoisoindol-2-yl)-N,N-bis(2-methylpropyl)propanamide
CID 7297635
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-phenylacetamide
CID 884073

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid (CID 119190371) is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is KYJQYMSHSFJIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11(2)9-18(8-7-15(21)22)14(20)10-19-16(23)12-5-3-4-6-13(12)17(19)24/h3-6,11H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).