(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

C14H27N3O3 — CID 61205851

IUPAC(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCN1CCC(CNC(=O)N[C@H](C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C14H27N3O3/c1-5-17-7-6-10(9-17)8-15-13(20)16-11(12(18)19)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)(H2,15,16,20)/t10?,11-/m1/s1
InChIKeyLUMOFEDELOVIJE-RRKGBCIJSA-N
MW285.39 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61205851) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61205851
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCN1CCC(CNC(=O)N[C@H](C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C14H27N3O3/c1-5-17-7-6-10(9-17)8-15-13(20)16-11(12(18)19)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)(H2,15,16,20)/t10?,11-/m1/s1
InChIKeyLUMOFEDELOVIJE-RRKGBCIJSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic 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-3-yl)methylcarbamoylamino]pentanedioic acid
CID 61205665
(2S)-5-amino-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 61205667
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266531
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000815
5-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964488
bis(N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide);methane
CID 162144356
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
5-[(1-ethylpyrrolidin-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62965394
(2R)-3,3-dimethyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]butanoic acid
CID 103928142
2-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbutanamide
CID 79797123
3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide
CID 63680576
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]acetamide
CID 60856052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (CID 61205851) is (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is CCN1CCC(CNC(=O)N[C@H](C(=O)O)C(C)(C)C)C1.
What is the InChIKey of (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LUMOFEDELOVIJE-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-5-17-7-6-10(9-17)8-15-13(20)16-11(12(18)19)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)(H2,15,16,20)/t10?,11-/m1/s1.
What are the key properties of (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61205851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).