methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate

C10H12F2N2O2 — CID 171238194

IUPACmethyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(N)c(F)cc1F
InChIInChI=1S/C10H12F2N2O2/c1-16-10(15)9(14)3-5-2-8(13)7(12)4-6(5)11/h2,4,9H,3,13-14H2,1H3/t9-/m1/s1
InChIKeyJXZSMZLAYXLBKD-SECBINFHSA-N
MW230.21 g/mol
LogP0.59
Rot. Bonds3

About methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate

methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate (PubChem CID 171238194) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
PubChem CID171238194
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Namemethyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(N)c(F)cc1F
InChIInChI=1S/C10H12F2N2O2/c1-16-10(15)9(14)3-5-2-8(13)7(12)4-6(5)11/h2,4,9H,3,13-14H2,1H3/t9-/m1/s1
InChIKeyJXZSMZLAYXLBKD-SECBINFHSA-N
XLogP0.59
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
CID 22669267
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate (CID 171238194) is methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate is COC(=O)[C@H](N)Cc1cc(N)c(F)cc1F.
What is the InChIKey of methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate?
The InChIKey is JXZSMZLAYXLBKD-SECBINFHSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-16-10(15)9(14)3-5-2-8(13)7(12)4-6(5)11/h2,4,9H,3,13-14H2,1H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate?
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate has a molecular weight of 230.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate is sourced from PubChem (CID 171238194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).