4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid

C11H17N3O5 — CID 81069680

IUPAC4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NC1CCC(=O)NC1=O)CC(=O)O
InChIInChI=1S/C11H17N3O5/c1-6(4-9(16)17)5-12-11(19)13-7-2-3-8(15)14-10(7)18/h6-7H,2-5H2,1H3,(H,16,17)(H2,12,13,19)(H,14,15,18)
InChIKeyZEFJXESATDPENU-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.80
Rot. Bonds5

About 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid

4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 81069680) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID81069680
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NC1CCC(=O)NC1=O)CC(=O)O
InChIInChI=1S/C11H17N3O5/c1-6(4-9(16)17)5-12-11(19)13-7-2-3-8(15)14-10(7)18/h6-7H,2-5H2,1H3,(H,16,17)(H2,12,13,19)(H,14,15,18)
InChIKeyZEFJXESATDPENU-UHFFFAOYSA-N
XLogP-0.80
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007600
(2S,3R)-2-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966371
2-[[(2,6-dioxopiperidin-3-yl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115431256
(2R)-2-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005723
N-(2,6-dioxopiperidin-3-yl)-2-sulfanylpropanamide
CID 107031614
4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid
CID 112753148
4-[(4-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 81069634
2-[tert-butyl-[(2,6-dioxopiperidin-3-yl)carbamoyl]amino]acetic acid
CID 79256698
4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81070060
ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate
CID 166478743
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 81070679

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid (CID 81069680) is 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)NC1CCC(=O)NC1=O)CC(=O)O.
What is the InChIKey of 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is ZEFJXESATDPENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-6(4-9(16)17)5-12-11(19)13-7-2-3-8(15)14-10(7)18/h6-7H,2-5H2,1H3,(H,16,17)(H2,12,13,19)(H,14,15,18).
What are the key properties of 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid?
4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 271.27 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81069680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).