(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal

C15H21NO5 — CID 162737111

IUPAC(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
SMILESN[C@H](C=O)Cc1ccc(O[C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1
InChIInChI=1S/C15H21NO5/c16-11(8-17)5-10-1-3-13(4-2-10)20-15-7-12(19)6-14(9-18)21-15/h1-4,8,11-12,14-15,18-19H,5-7,9,16H2/t11-,12-,14-,15+/m0/s1
InChIKeyBWLIQIDXVUBKNV-NZBPQXDJSA-N
MW295.33 g/mol
LogP-0.01
Rot. Bonds6

About (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal

(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal (PubChem CID 162737111) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
PubChem CID162737111
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
SMILESN[C@H](C=O)Cc1ccc(O[C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1
InChIInChI=1S/C15H21NO5/c16-11(8-17)5-10-1-3-13(4-2-10)20-15-7-12(19)6-14(9-18)21-15/h1-4,8,11-12,14-15,18-19H,5-7,9,16H2/t11-,12-,14-,15+/m0/s1
InChIKeyBWLIQIDXVUBKNV-NZBPQXDJSA-N
XLogP-0.01
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol
CID 167448191
2-amino-2-[4-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 153389306
2-amino-N-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 167448196
2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol
CID 142997343
N-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide
CID 144641341
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 166663327
ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 123138168
2-(hydroxymethyl)-6-sulfanyloxyoxan-4-ol
CID 177228872
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol
CID 167231249
2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
CID 143070264
N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide
CID 164565004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal?
The IUPAC name of (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal (CID 162737111) is (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal.
What is the SMILES notation for (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal?
The canonical SMILES for (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal is N[C@H](C=O)Cc1ccc(O[C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal?
The InChIKey is BWLIQIDXVUBKNV-NZBPQXDJSA-N. The full InChI is InChI=1S/C15H21NO5/c16-11(8-17)5-10-1-3-13(4-2-10)20-15-7-12(19)6-14(9-18)21-15/h1-4,8,11-12,14-15,18-19H,5-7,9,16H2/t11-,12-,14-,15+/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal?
(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal has a molecular weight of 295.33 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal is sourced from PubChem (CID 162737111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).