[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate

C12H15N3O5 — CID 61320723

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OC(C)C(=O)NC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-6(10(16)15-12(14)18)20-11(17)8-5-7(19-2)3-4-9(8)13/h3-6H,13H2,1-2H3,(H3,14,15,16,18)
InChIKeyMIIRKAVHCGRBEJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.02
Rot. Bonds4

About [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate (PubChem CID 61320723) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
PubChem CID61320723
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OC(C)C(=O)NC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-6(10(16)15-12(14)18)20-11(17)8-5-7(19-2)3-4-9(8)13/h3-6H,13H2,1-2H3,(H3,14,15,16,18)
InChIKeyMIIRKAVHCGRBEJ-UHFFFAOYSA-N
XLogP0.02
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 4264203
methyl 2-amino-5-methoxybenzoate
CID 13052275
[1-(diethylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
CID 61321110
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961
2-amino-5-methoxybenzamide;ethane
CID 142071126
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16523519
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513592

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate (CID 61320723) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate is COc1ccc(N)c(C(=O)OC(C)C(=O)NC(N)=O)c1.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate?
The InChIKey is MIIRKAVHCGRBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6(10(16)15-12(14)18)20-11(17)8-5-7(19-2)3-4-9(8)13/h3-6H,13H2,1-2H3,(H3,14,15,16,18).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate has a molecular weight of 281.27 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate is sourced from PubChem (CID 61320723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).