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

C13H25N3O4 — CID 107840410

IUPAC4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCCN1CCCC1CN(C)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-3-16-8-4-5-10(16)9-15(2)13(20)14-7-6-11(17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyALIHSYRRONTHQY-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.05
Rot. Bonds7

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

4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107840410) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107840410
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCCN1CCCC1CN(C)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-3-16-8-4-5-10(16)9-15(2)13(20)14-7-6-11(17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyALIHSYRRONTHQY-UHFFFAOYSA-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

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Related Compounds

2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 79315116
(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107828305
(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839972
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 79315607
(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
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 79312017
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide
CID 79314990
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 107905439
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrrolidine-1-carboxamide
CID 113248160
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453
(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 114007115

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid (CID 107840410) is 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid is CCN1CCCC1CN(C)C(=O)NCCC(O)C(=O)O.
What is the InChIKey of 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is ALIHSYRRONTHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-16-8-4-5-10(16)9-15(2)13(20)14-7-6-11(17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-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 4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107840410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).