methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate

C11H13N3O2 — CID 171238118

IUPACmethyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(C#N)ccc1N
InChIInChI=1S/C11H13N3O2/c1-16-11(15)10(14)5-8-4-7(6-12)2-3-9(8)13/h2-4,10H,5,13-14H2,1H3/t10-/m1/s1
InChIKeyLDYGXSLKTKTPBG-SNVBAGLBSA-N
MW219.24 g/mol
LogP0.18
Rot. Bonds3

About methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate

methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate (PubChem CID 171238118) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
PubChem CID171238118
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(C#N)ccc1N
InChIInChI=1S/C11H13N3O2/c1-16-11(15)10(14)5-8-4-7(6-12)2-3-9(8)13/h2-4,10H,5,13-14H2,1H3/t10-/m1/s1
InChIKeyLDYGXSLKTKTPBG-SNVBAGLBSA-N
XLogP0.18
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185
methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
CID 66719775
4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
CID 131010229
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate (CID 171238118) is methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate is COC(=O)[C@H](N)Cc1cc(C#N)ccc1N.
What is the InChIKey of methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate?
The InChIKey is LDYGXSLKTKTPBG-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-11(15)10(14)5-8-4-7(6-12)2-3-9(8)13/h2-4,10H,5,13-14H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate?
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate has a molecular weight of 219.24 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate is sourced from PubChem (CID 171238118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).