oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C15H21NO5 — CID 61277625

IUPACoxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCO1
InChIInChI=1S/C15H21NO5/c16-12(7-10-4-5-13(17)14(18)8-10)15(19)21-9-11-3-1-2-6-20-11/h4-5,8,11-12,17-18H,1-3,6-7,9,16H2/t11?,12-/m0/s1
InChIKeyCKQVNRKKUKIUQW-KIYNQFGBSA-N
MW295.33 g/mol
LogP1.08
Rot. Bonds5

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

oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 61277625) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID61277625
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameoxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCO1
InChIInChI=1S/C15H21NO5/c16-12(7-10-4-5-13(17)14(18)8-10)15(19)21-9-11-3-1-2-6-20-11/h4-5,8,11-12,17-18H,1-3,6-7,9,16H2/t11?,12-/m0/s1
InChIKeyCKQVNRKKUKIUQW-KIYNQFGBSA-N
XLogP1.08
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 62384000
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 61435851
oxan-2-ylmethyl 2-amino-3-hydroxypropanoate
CID 61279858
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopentanecarboxylate
CID 91208937
2-amino-3-[4-(oxolan-2-ylmethoxy)phenyl]propanoic acid
CID 54846765
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 68847907
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
[(3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopropanecarboxylate
CID 25057699
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 61277625) is oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is CKQVNRKKUKIUQW-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H21NO5/c16-12(7-10-4-5-13(17)14(18)8-10)15(19)21-9-11-3-1-2-6-20-11/h4-5,8,11-12,17-18H,1-3,6-7,9,16H2/t11?,12-/m0/s1.
What are the key properties of oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 295.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 61277625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).