(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid

C16H20N2O4 — CID 68771693

IUPAC(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-16(2,3)12(15(21)22)17-8-9-18-13(19)10-6-4-5-7-11(10)14(18)20/h4-7,12,17H,8-9H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyNEEIJKVQWQMRSR-GFCCVEGCSA-N
MW304.35 g/mol
LogP1.37
Rot. Bonds5

About (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid

(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid (PubChem CID 68771693) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid
PubChem CID68771693
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-16(2,3)12(15(21)22)17-8-9-18-13(19)10-6-4-5-7-11(10)14(18)20/h4-7,12,17H,8-9H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyNEEIJKVQWQMRSR-GFCCVEGCSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
2-[4-[(2-methyl-1-phenylpropyl)amino]butyl]isoindole-1,3-dione
CID 24626994
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
2-[2-(1-pyridin-4-ylethylamino)ethyl]isoindole-1,3-dione
CID 69293401
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846
2-[2-(2-hydroxyethylamino)ethyl]isoindole-1,3-dione
CID 39733476
hydron;2-propylisoindole-1,3-dione
CID 174827386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid (CID 68771693) is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NCCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid?
The InChIKey is NEEIJKVQWQMRSR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)12(15(21)22)17-8-9-18-13(19)10-6-4-5-7-11(10)14(18)20/h4-7,12,17H,8-9H2,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68771693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).