2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid

C12H19N3O5 — CID 80540995

IUPAC2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NC1CCC(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C12H19N3O5/c1-7(11(18)19)5-6-13-12(20)14-8-3-4-9(16)15(2)10(8)17/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,13,14,20)
InChIKeyNMSAUZVNYQQXFC-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.46
Rot. Bonds5

About 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid

2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 80540995) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid
PubChem CID80540995
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NC1CCC(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C12H19N3O5/c1-7(11(18)19)5-6-13-12(20)14-8-3-4-9(16)15(2)10(8)17/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,13,14,20)
InChIKeyNMSAUZVNYQQXFC-UHFFFAOYSA-N
XLogP-0.46
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 104686741
2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 80541957
1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-3-(1-methyl-2,6-dioxopiperidin-3-yl)urea
CID 128915358
1-tert-butyl-3-(1-methyl-2,6-dioxopiperidin-3-yl)urea
CID 116656521
1-(cyclohexen-1-ylmethyl)-3-(1-methyl-2,6-dioxopiperidin-3-yl)urea
CID 128907850
2,2-difluoro-N-(1-methyl-2,6-dioxopiperidin-3-yl)acetamide
CID 103515786
2-methyl-4-[(2-methyloxolan-3-yl)carbamoylamino]butanoic acid
CID 82728122
3-methoxy-2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]propanoic acid
CID 103255508
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 80541261
2-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 113427800
2-methyl-4-[(2-methylcycloheptyl)carbamoylamino]butanoic acid
CID 80541155
2-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 64669836

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid (CID 80540995) is 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid is CC(CCNC(=O)NC1CCC(=O)N(C)C1=O)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is NMSAUZVNYQQXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-7(11(18)19)5-6-13-12(20)14-8-3-4-9(16)15(2)10(8)17/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,13,14,20).
What are the key properties of 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid?
2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 285.30 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 80540995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).