[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate

C12H15N3O4 — CID 7781123

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15N3O4/c1-7(10(16)15-12(18)14-2)19-11(17)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3,(H2,14,15,16,18)/t7-/m1/s1
InChIKeyOBDRALPXRAJBBP-SSDOTTSWSA-N
MW265.27 g/mol
LogP0.27
Rot. Bonds3

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 7781123) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID7781123
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15N3O4/c1-7(10(16)15-12(18)14-2)19-11(17)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3,(H2,14,15,16,18)/t7-/m1/s1
InChIKeyOBDRALPXRAJBBP-SSDOTTSWSA-N
XLogP0.27
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.27
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

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 7860454
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290980
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 16527951
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985824
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010397
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781150
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626776

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate (CID 7781123) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate is CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is OBDRALPXRAJBBP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7(10(16)15-12(18)14-2)19-11(17)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3,(H2,14,15,16,18)/t7-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 265.27 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 7781123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).