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

C13H25N3O3 — CID 79315110

IUPAC(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1CCCN1C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-9(2)11(12(17)18)14-13(19)16(4)8-10-6-5-7-15(10)3/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyDBMUZHIHLWNVGU-DTIOYNMSSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

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

(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 79315110) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID79315110
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1CCCN1C)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-9(2)11(12(17)18)14-13(19)16(4)8-10-6-5-7-15(10)3/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyDBMUZHIHLWNVGU-DTIOYNMSSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[[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

1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propan-2-ylurea
CID 116656611
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79315825
(2R)-3,3-dimethyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 103928149
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
(2S)-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 107567233
5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
3-methyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]butanoic acid
CID 79314030
N,2-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 79312888
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-oxoacetic acid
CID 79315922
3-[[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81071790
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
CID 126432631
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid (CID 79315110) is (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)N(C)CC1CCCN1C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is DBMUZHIHLWNVGU-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)11(12(17)18)14-13(19)16(4)8-10-6-5-7-15(10)3/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79315110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).