[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate

C17H24N2O7 — CID 2637745

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc(OCC)c1OCC
InChIInChI=1S/C17H24N2O7/c1-5-23-12-8-11(9-13(24-6-2)14(12)25-7-3)16(21)26-10(4)15(20)19-17(18)22/h8-10H,5-7H2,1-4H3,(H3,18,19,20,22)/t10-/m0/s1
InChIKeyVVGSDCGVNFTGSI-JTQLQIEISA-N
MW368.39 g/mol
LogP1.62
Rot. Bonds9

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate (PubChem CID 2637745) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
PubChem CID2637745
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc(OCC)c1OCC
InChIInChI=1S/C17H24N2O7/c1-5-23-12-8-11(9-13(24-6-2)14(12)25-7-3)16(21)26-10(4)15(20)19-17(18)22/h8-10H,5-7H2,1-4H3,(H3,18,19,20,22)/t10-/m0/s1
InChIKeyVVGSDCGVNFTGSI-JTQLQIEISA-N
XLogP1.62
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535397
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 1409537
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 7907593
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8576938
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684484
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7860398
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 3681779

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate (CID 2637745) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc(OCC)c1OCC.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
The InChIKey is VVGSDCGVNFTGSI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24N2O7/c1-5-23-12-8-11(9-13(24-6-2)14(12)25-7-3)16(21)26-10(4)15(20)19-17(18)22/h8-10H,5-7H2,1-4H3,(H3,18,19,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate has a molecular weight of 368.39 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 2637745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).