[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

C15H15N3O5 — CID 7761837

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C15H15N3O5/c1-8(13(20)18-15(22)16-2)23-14(21)10-7-12(19)17-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,17,19)(H2,16,18,20,22)/t8-/m0/s1
InChIKeyMILSSYWBZVFILQ-QMMMGPOBSA-N
MW317.30 g/mol
LogP0.53
Rot. Bonds3

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 7761837) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID7761837
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C15H15N3O5/c1-8(13(20)18-15(22)16-2)23-14(21)10-7-12(19)17-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,17,19)(H2,16,18,20,22)/t8-/m0/s1
InChIKeyMILSSYWBZVFILQ-QMMMGPOBSA-N
XLogP0.53
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 2-oxo-1H-quinoline-4-carboxylate
CID 16529843
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761842
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 71943605
[1-(benzylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 17409936
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529856
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789544
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901295
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529842
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42888803
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901293
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789655
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789505

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (CID 7761837) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is MILSSYWBZVFILQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-8(13(20)18-15(22)16-2)23-14(21)10-7-12(19)17-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,17,19)(H2,16,18,20,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 7761837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).