methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate

C10H13NO4 — CID 171239593

IUPACmethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C10H13NO4/c1-15-10(14)5-8(11)7-3-2-6(12)4-9(7)13/h2-4,8,12-13H,5,11H2,1H3/t8-/m0/s1
InChIKeyBIMOXRPGLIESFV-QMMMGPOBSA-N
MW211.22 g/mol
LogP0.66
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate

methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate (PubChem CID 171239593) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
PubChem CID171239593
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C10H13NO4/c1-15-10(14)5-8(11)7-3-2-6(12)4-9(7)13/h2-4,8,12-13H,5,11H2,1H3/t8-/m0/s1
InChIKeyBIMOXRPGLIESFV-QMMMGPOBSA-N
XLogP0.66
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
3-amino-3-(2-hydroxy-4-methoxyphenyl)propanamide
CID 170875667
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate (CID 171239593) is methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(O)cc1O.
What is the InChIKey of methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate?
The InChIKey is BIMOXRPGLIESFV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-10(14)5-8(11)7-3-2-6(12)4-9(7)13/h2-4,8,12-13H,5,11H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate?
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 171239593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).