[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate

C18H18ClN3O5 — CID 7832619

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1cc(Cl)c(N)cc1OC)c1ccccc1
InChIInChI=1S/C18H18ClN3O5/c1-21-18(25)22-16(23)15(10-6-4-3-5-7-10)27-17(24)11-8-12(19)13(20)9-14(11)26-2/h3-9,15H,20H2,1-2H3,(H2,21,22,23,25)/t15-/m0/s1
InChIKeyRGFXTVWGQVPXIV-HNNXBMFYSA-N
MW391.81 g/mol
LogP2.28
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 7832619) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID7832619
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1cc(Cl)c(N)cc1OC)c1ccccc1
InChIInChI=1S/C18H18ClN3O5/c1-21-18(25)22-16(23)15(10-6-4-3-5-7-10)27-17(24)11-8-12(19)13(20)9-14(11)26-2/h3-9,15H,20H2,1-2H3,(H2,21,22,23,25)/t15-/m0/s1
InChIKeyRGFXTVWGQVPXIV-HNNXBMFYSA-N
XLogP2.28
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 55316100
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 2674891
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 16578310
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927180
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668955
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414207
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 46627394
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619236

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 7832619) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate is CNC(=O)NC(=O)[C@@H](OC(=O)c1cc(Cl)c(N)cc1OC)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is RGFXTVWGQVPXIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-21-18(25)22-16(23)15(10-6-4-3-5-7-10)27-17(24)11-8-12(19)13(20)9-14(11)26-2/h3-9,15H,20H2,1-2H3,(H2,21,22,23,25)/t15-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 391.81 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7832619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).