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

C11H12ClN3O4 — CID 60626647

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1N)C(=O)NC(N)=O
InChIInChI=1S/C11H12ClN3O4/c1-5(9(16)15-11(14)18)19-10(17)7-4-6(12)2-3-8(7)13/h2-5H,13H2,1H3,(H3,14,15,16,18)
InChIKeyLEIJLNWYRJSAIO-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.66
Rot. Bonds3

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

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate (PubChem CID 60626647) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
PubChem CID60626647
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1N)C(=O)NC(N)=O
InChIInChI=1S/C11H12ClN3O4/c1-5(9(16)15-11(14)18)19-10(17)7-4-6(12)2-3-8(7)13/h2-5H,13H2,1H3,(H3,14,15,16,18)
InChIKeyLEIJLNWYRJSAIO-UHFFFAOYSA-N
XLogP0.66
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 50.66
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

(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
CID 54941726
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
CID 61320723
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
CID 61323030
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 16540210
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629299
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 16540386
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529443
2-(2-acetyl-4-chlorophenoxy)-N-carbamoylpropanamide
CID 60623246
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2638001

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate (CID 60626647) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate is CC(OC(=O)c1cc(Cl)ccc1N)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate?
The InChIKey is LEIJLNWYRJSAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-5(9(16)15-11(14)18)19-10(17)7-4-6(12)2-3-8(7)13/h2-5H,13H2,1H3,(H3,14,15,16,18).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate has a molecular weight of 285.69 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 60626647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).