4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid

C13H19N3O4 — CID 107840748

IUPAC4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCCc1cccnc1CNC(=O)NCCC(O)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-2-9-4-3-6-14-10(9)8-16-13(20)15-7-5-11(17)12(18)19/h3-4,6,11,17H,2,5,7-8H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeySHAICVAFMRUKMY-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.28
Rot. Bonds7

About 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid

4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107840748) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid
PubChem CID107840748
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCCc1cccnc1CNC(=O)NCCC(O)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-2-9-4-3-6-14-10(9)8-16-13(20)15-7-5-11(17)12(18)19/h3-4,6,11,17H,2,5,7-8H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeySHAICVAFMRUKMY-UHFFFAOYSA-N
XLogP0.28
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 82749098
2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-4-methoxybutanoic acid
CID 82731415
1-cyclopropyl-3-[(3-ethyl-2-pyridinyl)methyl]urea
CID 116657152
2-cyano-N-[(3-ethyl-2-pyridinyl)methyl]propanamide
CID 82737778
2-hydroxyethyl N-[(3-ethyl-2-pyridinyl)methyl]carbamate
CID 82744779
2-hydroxy-4-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 107832742
2-[(3-ethyl-2-pyridinyl)methylamino]-2-phenylacetic acid
CID 103261743
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]butanamide
CID 82738689
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 104742770
(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114007684
(2S)-2-hydroxy-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 107839922
2-(butan-2-ylamino)-N-[(3-ethyl-2-pyridinyl)methyl]acetamide
CID 82738513

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid (CID 107840748) is 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid is CCc1cccnc1CNC(=O)NCCC(O)C(=O)O.
What is the InChIKey of 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is SHAICVAFMRUKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-9-4-3-6-14-10(9)8-16-13(20)15-7-5-11(17)12(18)19/h3-4,6,11,17H,2,5,7-8H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107840748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).