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

C13H17N3O4 — CID 2518726

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)NC(N)=O
InChIInChI=1S/C13H17N3O4/c1-8(11(17)15-13(14)19)20-12(18)9-5-4-6-10(7-9)16(2)3/h4-8H,1-3H3,(H3,14,15,17,19)/t8-/m0/s1
InChIKeyIYTMPYMQTNGYJJ-QMMMGPOBSA-N
MW279.30 g/mol
LogP0.49
Rot. Bonds4

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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (PubChem CID 2518726) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
PubChem CID2518726
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)NC(N)=O
InChIInChI=1S/C13H17N3O4/c1-8(11(17)15-13(14)19)20-12(18)9-5-4-6-10(7-9)16(2)3/h4-8H,1-3H3,(H3,14,15,17,19)/t8-/m0/s1
InChIKeyIYTMPYMQTNGYJJ-QMMMGPOBSA-N
XLogP0.49
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 3919697
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260959
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16543131
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 46619922

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (CID 2518726) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is C[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The InChIKey is IYTMPYMQTNGYJJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(11(17)15-13(14)19)20-12(18)9-5-4-6-10(7-9)16(2)3/h4-8H,1-3H3,(H3,14,15,17,19)/t8-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate has a molecular weight of 279.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2518726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).