[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate

C11H13N3O4 — CID 51616264

IUPAC[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC(N)=O)c1N
InChIInChI=1S/C11H13N3O4/c1-6-3-2-4-7(9(6)12)10(16)18-5-8(15)14-11(13)17/h2-4H,5,12H2,1H3,(H3,13,14,15,17)
InChIKeyDONVAYVQXLXQSS-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.07
Rot. Bonds3

About [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate

[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate (PubChem CID 51616264) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
PubChem CID51616264
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC(N)=O)c1N
InChIInChI=1S/C11H13N3O4/c1-6-3-2-4-7(9(6)12)10(16)18-5-8(15)14-11(13)17/h2-4H,5,12H2,1H3,(H3,13,14,15,17)
InChIKeyDONVAYVQXLXQSS-UHFFFAOYSA-N
XLogP-0.07
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890640
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
CID 105446835
[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 63099058
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 55481629
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate (CID 51616264) is [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC(N)=O)c1N.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The InChIKey is DONVAYVQXLXQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6-3-2-4-7(9(6)12)10(16)18-5-8(15)14-11(13)17/h2-4H,5,12H2,1H3,(H3,13,14,15,17).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate?
[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate has a molecular weight of 251.24 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 51616264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).