1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid

C21H24N2O7 — CID 23387470

IUPAC1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C21H24N2O7/c1-14(2)18(22-21(28)30-13-15-6-4-3-5-7-15)20(27)29-11-10-23-12-16(19(25)26)8-9-17(23)24/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,22,28)(H,25,26)/t18-/m0/s1
InChIKeyONARXRQUFCLKIS-SFHVURJKSA-N
MW416.43 g/mol
LogP2.04
Rot. Bonds9

About 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid

1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 23387470) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID23387470
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C21H24N2O7/c1-14(2)18(22-21(28)30-13-15-6-4-3-5-7-15)20(27)29-11-10-23-12-16(19(25)26)8-9-17(23)24/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,22,28)(H,25,26)/t18-/m0/s1
InChIKeyONARXRQUFCLKIS-SFHVURJKSA-N
XLogP2.04
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid with MolForge

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Related Compounds

iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate
CID 70163932
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 23387519
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid (CID 23387470) is 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is ONARXRQUFCLKIS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-14(2)18(22-21(28)30-13-15-6-4-3-5-7-15)20(27)29-11-10-23-12-16(19(25)26)8-9-17(23)24/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,22,28)(H,25,26)/t18-/m0/s1.
What are the key properties of 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 23387470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).