2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid

C18H22N2O5 — CID 119197950

IUPAC2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
SMILESCCCCN1C(=O)c2ccc(C(=O)N(CC(=O)O)C(C)C)cc2C1=O
InChIInChI=1S/C18H22N2O5/c1-4-5-8-19-17(24)13-7-6-12(9-14(13)18(19)25)16(23)20(11(2)3)10-15(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22)
InChIKeyNFXDJTMVKJARTA-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.02
Rot. Bonds7

About 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid

2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid (PubChem CID 119197950) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
PubChem CID119197950
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
SMILESCCCCN1C(=O)c2ccc(C(=O)N(CC(=O)O)C(C)C)cc2C1=O
InChIInChI=1S/C18H22N2O5/c1-4-5-8-19-17(24)13-7-6-12(9-14(13)18(19)25)16(23)20(11(2)3)10-15(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22)
InChIKeyNFXDJTMVKJARTA-UHFFFAOYSA-N
XLogP2.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.02
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-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 120581186
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
(2R)-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119364341
N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 119498610
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9480685
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624638
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
N-(3-amino-2,2-dimethylpropyl)-2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119656047
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119197989
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid (CID 119197950) is 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid is CCCCN1C(=O)c2ccc(C(=O)N(CC(=O)O)C(C)C)cc2C1=O.
What is the InChIKey of 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid?
The InChIKey is NFXDJTMVKJARTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-5-8-19-17(24)13-7-6-12(9-14(13)18(19)25)16(23)20(11(2)3)10-15(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22).
What are the key properties of 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid?
2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119197950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).