(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C13H25N3O4 — CID 107828305

IUPAC(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCN1CCCC1CN(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-3-16-7-4-5-10(16)9-15(2)13(20)14-11(6-8-17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t10?,11-/m0/s1
InChIKeyWJOWEGAZJWXUQQ-DTIOYNMSSA-N
MW287.36 g/mol
LogP-0.05
Rot. Bonds7

About (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107828305) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107828305
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCN1CCCC1CN(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-3-16-7-4-5-10(16)9-15(2)13(20)14-11(6-8-17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t10?,11-/m0/s1
InChIKeyWJOWEGAZJWXUQQ-DTIOYNMSSA-N
XLogP-0.05
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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 (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic 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

2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 79315116
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 79315607
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 79312017
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79315825
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 79311789
(2S)-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 107567233
4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107840410
(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 107827740
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-hydroxybutanoic acid
CID 55128193
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
(2S)-4-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 107827541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 107828305) is (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is CCN1CCCC1CN(C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is WJOWEGAZJWXUQQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-16-7-4-5-10(16)9-15(2)13(20)14-11(6-8-17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107828305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).