[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate

C15H20ClNO5 — CID 7952399

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(N)=O)cc1OC
InChIInChI=1S/C15H20ClNO5/c1-4-5-6-21-13-11(16)7-10(8-12(13)20-3)15(19)22-9(2)14(17)18/h7-9H,4-6H2,1-3H3,(H2,17,18)/t9-/m0/s1
InChIKeyOHRROZKORJCVMV-VIFPVBQESA-N
MW329.78 g/mol
LogP2.56
Rot. Bonds8

About [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate (PubChem CID 7952399) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
PubChem CID7952399
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(N)=O)cc1OC
InChIInChI=1S/C15H20ClNO5/c1-4-5-6-21-13-11(16)7-10(8-12(13)20-3)15(19)22-9(2)14(17)18/h7-9H,4-6H2,1-3H3,(H2,17,18)/t9-/m0/s1
InChIKeyOHRROZKORJCVMV-VIFPVBQESA-N
XLogP2.56
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711880
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8578851
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8576938
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8603349
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952401
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684484
[(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-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate (CID 7952399) is [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate is CCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(N)=O)cc1OC.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate?
The InChIKey is OHRROZKORJCVMV-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20ClNO5/c1-4-5-6-21-13-11(16)7-10(8-12(13)20-3)15(19)22-9(2)14(17)18/h7-9H,4-6H2,1-3H3,(H2,17,18)/t9-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate has a molecular weight of 329.78 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate is sourced from PubChem (CID 7952399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).