3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid

C12H16N2O4 — CID 22903368

IUPAC3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)OCc1cccnc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)10(11(15)16)14-12(17)18-7-9-4-3-5-13-6-9/h3-6,8,10H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyYJFGORQCJBDFGI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.42
Rot. Bonds5

About 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid

3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid (PubChem CID 22903368) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
PubChem CID22903368
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)OCc1cccnc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)10(11(15)16)14-12(17)18-7-9-4-3-5-13-6-9/h3-6,8,10H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyYJFGORQCJBDFGI-UHFFFAOYSA-N
XLogP1.42
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid
CID 10611874
benzyl N-[(2S)-3-methyl-1-oxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]butan-2-yl]carbamate
CID 35149040
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid
CID 67405746
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 67405744
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid (CID 22903368) is 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid is CC(C)C(NC(=O)OCc1cccnc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is YJFGORQCJBDFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)10(11(15)16)14-12(17)18-7-9-4-3-5-13-6-9/h3-6,8,10H,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid?
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 22903368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).