3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate

C14H20N2O5 — CID 23387328

IUPAC3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)[C@H](N)C(=O)OCCCOC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H20N2O5/c1-9(2)12(15)14(19)21-7-3-6-20-13(18)10-4-5-11(17)16-8-10/h4-5,8-9,12H,3,6-7,15H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyCUKOIAUTFPUZRI-LBPRGKRZSA-N
MW296.32 g/mol
LogP0.45
Rot. Bonds7

About 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate

3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 23387328) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate
PubChem CID23387328
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)[C@H](N)C(=O)OCCCOC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H20N2O5/c1-9(2)12(15)14(19)21-7-3-6-20-13(18)10-4-5-11(17)16-8-10/h4-5,8-9,12H,3,6-7,15H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyCUKOIAUTFPUZRI-LBPRGKRZSA-N
XLogP0.45
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 6-oxo-1H-pyridine-3-carboxylate
CID 139746456
sodium ethyl 6-oxo-1H-pyridine-3-carboxylate
CID 54606839
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
CID 178022238
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
methyl 2-amino-3-methylbutanoate;propyl 4-hydroxybenzoate
CID 177159646
2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate
CID 138687554
dodecyl 2-amino-3-methylbutanoate
CID 6453804
N-(1-amino-4-methylpentan-3-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 114178134
4-methylpentyl 4-fluorobenzoate
CID 579315
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate (CID 23387328) is 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate is CC(C)[C@H](N)C(=O)OCCCOC(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is CUKOIAUTFPUZRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)12(15)14(19)21-7-3-6-20-13(18)10-4-5-11(17)16-8-10/h4-5,8-9,12H,3,6-7,15H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate?
3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 23387328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).