[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C20H18N2O6 — CID 2478782

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H18N2O6/c1-12(18(23)22-20(21)25)27-19(24)17-15(11-26-13-7-3-2-4-8-13)14-9-5-6-10-16(14)28-17/h2-10,12H,11H2,1H3,(H3,21,22,23,25)/t12-/m0/s1
InChIKeyLPPPUMGNQKOMNM-LBPRGKRZSA-N
MW382.37 g/mol
LogP2.75
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2478782) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2478782
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H18N2O6/c1-12(18(23)22-20(21)25)27-19(24)17-15(11-26-13-7-3-2-4-8-13)14-9-5-6-10-16(14)28-17/h2-10,12H,11H2,1H3,(H3,21,22,23,25)/t12-/m0/s1
InChIKeyLPPPUMGNQKOMNM-LBPRGKRZSA-N
XLogP2.75
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903996
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 42971745
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 25340239
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8600681
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 2478782) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is C[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is LPPPUMGNQKOMNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12(18(23)22-20(21)25)27-19(24)17-15(11-26-13-7-3-2-4-8-13)14-9-5-6-10-16(14)28-17/h2-10,12H,11H2,1H3,(H3,21,22,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2478782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).