4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid

C13H19N3O4 — CID 61227572

IUPAC4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid
SMILESCN(CCc1ccncc1)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-16(8-4-10-2-6-14-7-3-10)13(20)15-11(5-9-17)12(18)19/h2-3,6-7,11,17H,4-5,8-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyVGLVHGBEPZAILQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.10
Rot. Bonds7

About 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid

4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid (PubChem CID 61227572) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid
PubChem CID61227572
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid
SMILESCN(CCc1ccncc1)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-16(8-4-10-2-6-14-7-3-10)13(20)15-11(5-9-17)12(18)19/h2-3,6-7,11,17H,4-5,8-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyVGLVHGBEPZAILQ-UHFFFAOYSA-N
XLogP0.10
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 80756722
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 107838620
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
(2R)-4-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 107828444
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201
N,2-dimethyl-3-(methylamino)-N-(2-pyridin-4-ylethyl)propanamide;dihydrochloride
CID 119958504
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566302

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid (CID 61227572) is 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid is CN(CCc1ccncc1)C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid?
The InChIKey is VGLVHGBEPZAILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-16(8-4-10-2-6-14-7-3-10)13(20)15-11(5-9-17)12(18)19/h2-3,6-7,11,17H,4-5,8-9H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid?
4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61227572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).