[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride

C13H19ClN2O4 — CID 10685811

IUPAC[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
SMILESCOC(=O)C(C[NH3+])N(C)C(=O)OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H18N2O4.ClH/c1-15(11(8-14)12(16)18-2)13(17)19-9-10-6-4-3-5-7-10;/h3-7,11H,8-9,14H2,1-2H3;1H
InChIKeyJJMSANDSAXPKNX-UHFFFAOYSA-N
MW302.76 g/mol
LogP-2.96
Rot. Bonds5

About [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride

[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride (PubChem CID 10685811) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride.

Molecular Properties

Compound Name[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
PubChem CID10685811
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
SMILESCOC(=O)C(C[NH3+])N(C)C(=O)OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H18N2O4.ClH/c1-15(11(8-14)12(16)18-2)13(17)19-9-10-6-4-3-5-7-10;/h3-7,11H,8-9,14H2,1-2H3;1H
InChIKeyJJMSANDSAXPKNX-UHFFFAOYSA-N
XLogP-2.96
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride?
The IUPAC name of [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride (CID 10685811) is [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride.
What is the SMILES notation for [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride?
The canonical SMILES for [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride is COC(=O)C(C[NH3+])N(C)C(=O)OCc1ccccc1.[Cl-].
What is the InChIKey of [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride?
The InChIKey is JJMSANDSAXPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-15(11(8-14)12(16)18-2)13(17)19-9-10-6-4-3-5-7-10;/h3-7,11H,8-9,14H2,1-2H3;1H.
What are the key properties of [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride?
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride has a molecular weight of 302.76 g/mol, XLogP of -2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride is sourced from PubChem (CID 10685811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).