methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate

C19H18N4O5 — CID 15955809

IUPACmethyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1nc2ccc(NC(=O)c3ccccn3)c(C)c2c(=O)o1
InChIInChI=1S/C19H18N4O5/c1-10-12(22-16(24)14-6-4-5-9-20-14)7-8-13-15(10)18(26)28-19(23-13)21-11(2)17(25)27-3/h4-9,11H,1-3H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyPVSVNIOBQUCBFS-NSHDSACASA-N
MW382.38 g/mol
LogP2.12
Rot. Bonds5

About methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate

methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate (PubChem CID 15955809) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate
PubChem CID15955809
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Namemethyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1nc2ccc(NC(=O)c3ccccn3)c(C)c2c(=O)o1
InChIInChI=1S/C19H18N4O5/c1-10-12(22-16(24)14-6-4-5-9-20-14)7-8-13-15(10)18(26)28-19(23-13)21-11(2)17(25)27-3/h4-9,11H,1-3H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyPVSVNIOBQUCBFS-NSHDSACASA-N
XLogP2.12
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate (CID 15955809) is methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate is COC(=O)[C@H](C)Nc1nc2ccc(NC(=O)c3ccccn3)c(C)c2c(=O)o1.
What is the InChIKey of methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate?
The InChIKey is PVSVNIOBQUCBFS-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N4O5/c1-10-12(22-16(24)14-6-4-5-9-20-14)7-8-13-15(10)18(26)28-19(23-13)21-11(2)17(25)27-3/h4-9,11H,1-3H3,(H,21,23)(H,22,24)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate?
methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate has a molecular weight of 382.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate is sourced from PubChem (CID 15955809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).