[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate

C22H24N2O8 — CID 2109547

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(C)=O)ccc1COc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1OC
InChIInChI=1S/C22H24N2O8/c1-12(25)14-5-6-16(18(9-14)29-3)11-31-17-8-7-15(10-19(17)30-4)21(27)32-13(2)20(26)24-22(23)28/h5-10,13H,11H2,1-4H3,(H3,23,24,26,28)/t13-/m0/s1
InChIKeyNQOXPGXXTGKKGE-ZDUSSCGKSA-N
MW444.44 g/mol
LogP2.23
Rot. Bonds9

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate (PubChem CID 2109547) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate
PubChem CID2109547
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(C)=O)ccc1COc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1OC
InChIInChI=1S/C22H24N2O8/c1-12(25)14-5-6-16(18(9-14)29-3)11-31-17-8-7-15(10-19(17)30-4)21(27)32-13(2)20(26)24-22(23)28/h5-10,13H,11H2,1-4H3,(H3,23,24,26,28)/t13-/m0/s1
InChIKeyNQOXPGXXTGKKGE-ZDUSSCGKSA-N
XLogP2.23
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535397
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488816
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488815
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 4264203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate (CID 2109547) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate is COc1cc(C(C)=O)ccc1COc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1OC.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate?
The InChIKey is NQOXPGXXTGKKGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-12(25)14-5-6-16(18(9-14)29-3)11-31-17-8-7-15(10-19(17)30-4)21(27)32-13(2)20(26)24-22(23)28/h5-10,13H,11H2,1-4H3,(H3,23,24,26,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate has a molecular weight of 444.44 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2109547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).