[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate

C18H25ClN2O6 — CID 7684484

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc1OCC
InChIInChI=1S/C18H25ClN2O6/c1-5-7-8-26-15-13(19)9-12(10-14(15)25-6-2)17(23)27-11(3)16(22)21-18(24)20-4/h9-11H,5-8H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
InChIKeyPLMFMTGKJHJROF-NSHDSACASA-N
MW400.86 g/mol
LogP2.92
Rot. Bonds9

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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate (PubChem CID 7684484) has the molecular formula C18H25ClN2O6 and a molecular weight of 400.86 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
PubChem CID7684484
Molecular FormulaC18H25ClN2O6
Molecular Weight400.86 g/mol
Exact Mass400.14
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc1OCC
InChIInChI=1S/C18H25ClN2O6/c1-5-7-8-26-15-13(19)9-12(10-14(15)25-6-2)17(23)27-11(3)16(22)21-18(24)20-4/h9-11H,5-8H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
InChIKeyPLMFMTGKJHJROF-NSHDSACASA-N
XLogP2.92
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[(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
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7542290
[2-(methylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684481
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 8958163
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8578851
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 18287176
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate (CID 7684484) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate is CCCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc1OCC.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
The InChIKey is PLMFMTGKJHJROF-NSHDSACASA-N. The full InChI is InChI=1S/C18H25ClN2O6/c1-5-7-8-26-15-13(19)9-12(10-14(15)25-6-2)17(23)27-11(3)16(22)21-18(24)20-4/h9-11H,5-8H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate has a molecular weight of 400.86 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate is sourced from PubChem (CID 7684484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).