[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate

C17H24N2O6 — CID 2535397

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1OCC(C)C
InChIInChI=1S/C17H24N2O6/c1-5-23-14-8-12(6-7-13(14)24-9-10(2)3)16(21)25-11(4)15(20)19-17(18)22/h6-8,10-11H,5,9H2,1-4H3,(H3,18,19,20,22)/t11-/m0/s1
InChIKeyVLADFWUHAPENJT-NSHDSACASA-N
MW352.39 g/mol
LogP1.86
Rot. Bonds8

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 2535397) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID2535397
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1OCC(C)C
InChIInChI=1S/C17H24N2O6/c1-5-23-14-8-12(6-7-13(14)24-9-10(2)3)16(21)25-11(4)15(20)19-17(18)22/h6-8,10-11H,5,9H2,1-4H3,(H3,18,19,20,22)/t11-/m0/s1
InChIKeyVLADFWUHAPENJT-NSHDSACASA-N
XLogP1.86
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952988
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[2-(carbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535390
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 2531316
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 41044691
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113700
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42974885

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate (CID 2535397) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1OCC(C)C.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is VLADFWUHAPENJT-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N2O6/c1-5-23-14-8-12(6-7-13(14)24-9-10(2)3)16(21)25-11(4)15(20)19-17(18)22/h6-8,10-11H,5,9H2,1-4H3,(H3,18,19,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 352.39 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 2535397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).