methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride

C16H25Cl2N3O4 — CID 119840954

IUPACmethyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/c1-3-13(17)15(20)18-14-5-4-11(10-12(14)16(21)22-2)19-6-8-23-9-7-19;;/h4-5,10,13H,3,6-9,17H2,1-2H3,(H,18,20);2*1H/t13-;;/m0../s1
InChIKeyBPCKXMUMBOQQRB-GXKRWWSZSA-N
MW394.30 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride

methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride (PubChem CID 119840954) has the molecular formula C16H25Cl2N3O4 and a molecular weight of 394.30 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
PubChem CID119840954
Molecular FormulaC16H25Cl2N3O4
Molecular Weight394.30 g/mol
Exact Mass393.12
IUPAC Namemethyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/c1-3-13(17)15(20)18-14-5-4-11(10-12(14)16(21)22-2)19-6-8-23-9-7-19;;/h4-5,10,13H,3,6-9,17H2,1-2H3,(H,18,20);2*1H/t13-;;/m0../s1
InChIKeyBPCKXMUMBOQQRB-GXKRWWSZSA-N
XLogP1.83
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride
CID 119900951
methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
CID 120502747
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
CID 119840953
methyl 2-(3-aminopropanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840970
methyl 2-[[2-(methylamino)acetyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840940
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 120595061
methyl 2-(4-methylpentanoylamino)-5-morpholin-4-ylbenzoate
CID 134033506
methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840926
methyl 2-[3-(2-aminophenyl)propanoylamino]-5-morpholin-4-ylbenzoate
CID 120612237
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride
CID 119840974
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate
CID 120797586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride?
The IUPAC name of methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride (CID 119840954) is methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride.
What is the SMILES notation for methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride?
The canonical SMILES for methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride is CC[C@H](N)C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC.Cl.Cl.
What is the InChIKey of methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride?
The InChIKey is BPCKXMUMBOQQRB-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H23N3O4.2ClH/c1-3-13(17)15(20)18-14-5-4-11(10-12(14)16(21)22-2)19-6-8-23-9-7-19;;/h4-5,10,13H,3,6-9,17H2,1-2H3,(H,18,20);2*1H/t13-;;/m0../s1.
What are the key properties of methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride?
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride has a molecular weight of 394.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride is sourced from PubChem (CID 119840954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).