[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

C17H23NO7 — CID 8740355

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)OC)cc1OCC
InChIInChI=1S/C17H23NO7/c1-5-9-24-13-8-7-12(10-14(13)23-6-2)16(20)25-11(3)15(19)18-17(21)22-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,21)/t11-/m0/s1
InChIKeyMPUPXEANJCOHGH-NSHDSACASA-N
MW353.37 g/mol
LogP2.30
Rot. Bonds8

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (PubChem CID 8740355) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
PubChem CID8740355
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)OC)cc1OCC
InChIInChI=1S/C17H23NO7/c1-5-9-24-13-8-7-12(10-14(13)23-6-2)16(20)25-11(3)15(19)18-17(21)22-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,21)/t11-/m0/s1
InChIKeyMPUPXEANJCOHGH-NSHDSACASA-N
XLogP2.30
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952988
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7542290
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42975825
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 16544203
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740367
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (CID 8740355) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)OC)cc1OCC.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is MPUPXEANJCOHGH-NSHDSACASA-N. The full InChI is InChI=1S/C17H23NO7/c1-5-9-24-13-8-7-12(10-14(13)23-6-2)16(20)25-11(3)15(19)18-17(21)22-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 353.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 8740355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).