tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C13H19NO4 — CID 10857989

IUPACtert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)9(14)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,15-16H,6,14H2,1-3H3/t9-/m0/s1
InChIKeyCBIZURPNIHLVIJ-VIFPVBQESA-N
MW253.30 g/mol
LogP1.31
Rot. Bonds3

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

tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 10857989) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID10857989
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)9(14)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,15-16H,6,14H2,1-3H3/t9-/m0/s1
InChIKeyCBIZURPNIHLVIJ-VIFPVBQESA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S,3R)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3,3-dimethylbutanoate
CID 90891448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 10857989) is tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is CBIZURPNIHLVIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)9(14)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,15-16H,6,14H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 10857989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).