[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate

C15H14N2O6 — CID 7553067

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)NC(N)=O
InChIInChI=1S/C15H14N2O6/c1-7(13(20)17-15(16)22)23-14(21)10-6-11(18)8-4-2-3-5-9(8)12(10)19/h2-7,18-19H,1H3,(H3,16,17,20,22)/t7-/m0/s1
InChIKeyJXYXJHOFUKWFQK-ZETCQYMHSA-N
MW318.29 g/mol
LogP0.99
Rot. Bonds3

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7553067) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7553067
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)NC(N)=O
InChIInChI=1S/C15H14N2O6/c1-7(13(20)17-15(16)22)23-14(21)10-6-11(18)8-4-2-3-5-9(8)12(10)19/h2-7,18-19H,1H3,(H3,16,17,20,22)/t7-/m0/s1
InChIKeyJXYXJHOFUKWFQK-ZETCQYMHSA-N
XLogP0.99
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468177
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228606
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228552
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597104
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597103
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228551
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2638001
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-phenylethyl)benzoate
CID 2609828
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 2520636

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7553067) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate is C[C@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is JXYXJHOFUKWFQK-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-7(13(20)17-15(16)22)23-14(21)10-6-11(18)8-4-2-3-5-9(8)12(10)19/h2-7,18-19H,1H3,(H3,16,17,20,22)/t7-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7553067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).