2-methyl-3-(pyridin-4-ylamino)propanoic acid

C9H12N2O2 — CID 46848736

IUPAC2-methyl-3-(pyridin-4-ylamino)propanoic acid
SMILESCC(CNc1ccncc1)C(=O)O
InChIInChI=1S/C9H12N2O2/c1-7(9(12)13)6-11-8-2-4-10-5-3-8/h2-5,7H,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHMOUDCOTXAUIEY-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.21
Rot. Bonds4

About 2-methyl-3-(pyridin-4-ylamino)propanoic acid

2-methyl-3-(pyridin-4-ylamino)propanoic acid (PubChem CID 46848736) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-methyl-3-(pyridin-4-ylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(pyridin-4-ylamino)propanoic acid
PubChem CID46848736
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-methyl-3-(pyridin-4-ylamino)propanoic acid
SMILESCC(CNc1ccncc1)C(=O)O
InChIInChI=1S/C9H12N2O2/c1-7(9(12)13)6-11-8-2-4-10-5-3-8/h2-5,7H,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHMOUDCOTXAUIEY-UHFFFAOYSA-N
XLogP1.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(pyridin-4-ylamino)butanoic acid
CID 80539478
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
CID 107475108
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
N-(2-methylbutyl)pyridin-4-amine
CID 62693960
4-methyl-1-(pyridin-4-ylamino)pentan-2-ol
CID 107153295
2-methyl-3-(pyrazin-2-ylamino)propanoic acid
CID 62676796
3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62676272
3-[(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82316740
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyridin-4-ylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(pyridin-4-ylamino)propanoic acid (CID 46848736) is 2-methyl-3-(pyridin-4-ylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(pyridin-4-ylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(pyridin-4-ylamino)propanoic acid is CC(CNc1ccncc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(pyridin-4-ylamino)propanoic acid?
The InChIKey is HMOUDCOTXAUIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(9(12)13)6-11-8-2-4-10-5-3-8/h2-5,7H,6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-(pyridin-4-ylamino)propanoic acid?
2-methyl-3-(pyridin-4-ylamino)propanoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyridin-4-ylamino)propanoic acid is sourced from PubChem (CID 46848736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).