[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate

C18H24ClNO5 — CID 8958163

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(Cl)c(OCCC)c(OCC)c1
InChIInChI=1S/C18H24ClNO5/c1-5-8-20-17(21)12(4)25-18(22)13-10-14(19)16(24-9-6-2)15(11-13)23-7-3/h5,10-12H,1,6-9H2,2-4H3,(H,20,21)/t12-/m0/s1
InChIKeyKQOXIQHMWGKICX-LBPRGKRZSA-N
MW369.85 g/mol
LogP3.38
Rot. Bonds10

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 8958163) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID8958163
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(Cl)c(OCCC)c(OCC)c1
InChIInChI=1S/C18H24ClNO5/c1-5-8-20-17(21)12(4)25-18(22)13-10-14(19)16(24-9-6-2)15(11-13)23-7-3/h5,10-12H,1,6-9H2,2-4H3,(H,20,21)/t12-/m0/s1
InChIKeyKQOXIQHMWGKICX-LBPRGKRZSA-N
XLogP3.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8603349
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 18287176
[(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
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8578851
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 43015037
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311629
2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid
CID 119208643
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8853707

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate (CID 8958163) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate is C=CCNC(=O)[C@H](C)OC(=O)c1cc(Cl)c(OCCC)c(OCC)c1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is KQOXIQHMWGKICX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-5-8-20-17(21)12(4)25-18(22)13-10-14(19)16(24-9-6-2)15(11-13)23-7-3/h5,10-12H,1,6-9H2,2-4H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 369.85 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 8958163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).