3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid

C13H18N2O4 — CID 18939663

IUPAC3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
SMILESCc1cccc(COC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C13H18N2O4/c1-8(2)11(12(16)17)15-13(18)19-7-10-6-4-5-9(3)14-10/h4-6,8,11H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLKCYSCJIYUEZQT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.73
Rot. Bonds5

About 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid

3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid (PubChem CID 18939663) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
PubChem CID18939663
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
SMILESCc1cccc(COC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C13H18N2O4/c1-8(2)11(12(16)17)15-13(18)19-7-10-6-4-5-9(3)14-10/h4-6,8,11H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLKCYSCJIYUEZQT-UHFFFAOYSA-N
XLogP1.73
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid
CID 18758921
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 515812
(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 62306858
(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid
CID 15850562
(6-methyl-2-pyridinyl)methanol;(6-methyl-2-pyridinyl)methyl acetate
CID 67488057
[6-(methylcarbamoyloxymethyl)-2-pyridinyl]methyl N-methylcarbamate
CID 4990
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid (CID 18939663) is 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid is Cc1cccc(COC(=O)NC(C(=O)O)C(C)C)n1.
What is the InChIKey of 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid?
The InChIKey is LKCYSCJIYUEZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(2)11(12(16)17)15-13(18)19-7-10-6-4-5-9(3)14-10/h4-6,8,11H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid?
3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 18939663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).