3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid

C13H25N3O4 — CID 79319597

IUPAC3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN(CC1CCCN1C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H25N3O4/c1-13(20,7-11(17)18)9-14-12(19)16(3)8-10-5-4-6-15(10)2/h10,20H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyAPYIAQYOBNEFCC-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.05
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 79319597) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID79319597
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN(CC1CCCN1C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H25N3O4/c1-13(20,7-11(17)18)9-14-12(19)16(3)8-10-5-4-6-15(10)2/h10,20H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyAPYIAQYOBNEFCC-UHFFFAOYSA-N
XLogP-0.05
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 66002435
(2R)-3,3-dimethyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 103928149
3-[[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81071790
1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propan-2-ylurea
CID 116656611
3-benzyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 107653183
2-(tert-butylamino)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 79314656
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-oxoacetic acid
CID 79315922
2-[methyl-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]amino]acetic acid
CID 106020947
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid
CID 79311151
4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 79319754
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid (CID 79319597) is 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid is CN(CC1CCCN1C)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is APYIAQYOBNEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-13(20,7-11(17)18)9-14-12(19)16(3)8-10-5-4-6-15(10)2/h10,20H,4-9H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79319597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).