(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid

C14H20N2O4 — CID 174451830

IUPAC(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
SMILESCc1ccc([C@@](N)(CC(=O)O)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H20N2O4/c1-9-5-6-10(8-16-9)14(15,7-11(17)18)12(19)20-13(2,3)4/h5-6,8H,7,15H2,1-4H3,(H,17,18)/t14-/m0/s1
InChIKeyAARJUZPVEBFNHR-AWEZNQCLSA-N
MW280.32 g/mol
LogP1.36
Rot. Bonds4

About (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid

(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid (PubChem CID 174451830) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
PubChem CID174451830
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
SMILESCc1ccc([C@@](N)(CC(=O)O)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H20N2O4/c1-9-5-6-10(8-16-9)14(15,7-11(17)18)12(19)20-13(2,3)4/h5-6,8H,7,15H2,1-4H3,(H,17,18)/t14-/m0/s1
InChIKeyAARJUZPVEBFNHR-AWEZNQCLSA-N
XLogP1.36
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
CID 67174815
2-methyl-2-(6-methyl-3-pyridinyl)butanoic acid
CID 83830381
tert-butyl 2-[(6-methyl-3-pyridinyl)amino]acetate
CID 148647674
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
(1R)-1-iodo-1-(6-methyl-3-pyridinyl)ethanamine
CID 67304354
5-tert-butyl-2-methylpyridine;ethane
CID 162055015
5-tert-butyl-2-methylpyridine;methane
CID 157425273
tert-butyl (2R)-2-amino-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 174448640
tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
CID 67941966

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid (CID 174451830) is (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid is Cc1ccc([C@@](N)(CC(=O)O)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
The InChIKey is AARJUZPVEBFNHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-5-6-10(8-16-9)14(15,7-11(17)18)12(19)20-13(2,3)4/h5-6,8H,7,15H2,1-4H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid is sourced from PubChem (CID 174451830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).