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

C12H17NO4 — CID 61151507

IUPACpropyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-2-5-17-12(16)9(13)6-8-3-4-10(14)11(15)7-8/h3-4,7,9,14-15H,2,5-6,13H2,1H3/t9-/m0/s1
InChIKeyYXKPMPXNTYMMKQ-VIFPVBQESA-N
MW239.27 g/mol
LogP0.92
Rot. Bonds5

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

propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 61151507) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID61151507
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namepropyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-2-5-17-12(16)9(13)6-8-3-4-10(14)11(15)7-8/h3-4,7,9,14-15H,2,5-6,13H2,1H3/t9-/m0/s1
InChIKeyYXKPMPXNTYMMKQ-VIFPVBQESA-N
XLogP0.92
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.92
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

2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 61151507) is propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is YXKPMPXNTYMMKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-5-17-12(16)9(13)6-8-3-4-10(14)11(15)7-8/h3-4,7,9,14-15H,2,5-6,13H2,1H3/t9-/m0/s1.
What are the key properties of propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 61151507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).