[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

C13H17N3O4 — CID 8603057

IUPAC[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8(11(17)16(2)3)20-12(18)9-5-4-6-10(7-9)15-13(14)19/h4-8H,1-3H3,(H3,14,15,19)/t8-/m0/s1
InChIKeyXCFJRJCWDSJZSK-QMMMGPOBSA-N
MW279.30 g/mol
LogP0.81
Rot. Bonds4

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (PubChem CID 8603057) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
PubChem CID8603057
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8(11(17)16(2)3)20-12(18)9-5-4-6-10(7-9)15-13(14)19/h4-8H,1-3H3,(H3,14,15,19)/t8-/m0/s1
InChIKeyXCFJRJCWDSJZSK-QMMMGPOBSA-N
XLogP0.81
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
methyl 3-(carbamoylamino)benzoate
CID 2822841
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570416
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803911
[1-(dibenzylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 42972459
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55392843

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (CID 8603057) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is C[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)N(C)C.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The InChIKey is XCFJRJCWDSJZSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(11(17)16(2)3)20-12(18)9-5-4-6-10(7-9)15-13(14)19/h4-8H,1-3H3,(H3,14,15,19)/t8-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate has a molecular weight of 279.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8603057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).