(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid

C17H26N2O9 — CID 172529782

IUPAC(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1)C(=O)O
InChIInChI=1S/C17H26N2O9/c18-11(17(26)27)5-9-1-3-10(4-2-9)28-8-14(23)19-6-12(21)15(24)16(25)13(22)7-20/h1-4,11-13,15-16,20-22,24-25H,5-8,18H2,(H,19,23)(H,26,27)/t11-,12-,13+,15+,16+/m0/s1
InChIKeyUIQDGAGJTOZOIF-QZPUYBJASA-N
MW402.40 g/mol
LogP-3.43
Rot. Bonds12

About (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 172529782) has the molecular formula C17H26N2O9 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid
PubChem CID172529782
Molecular FormulaC17H26N2O9
Molecular Weight402.40 g/mol
Exact Mass402.16
IUPAC Name(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1)C(=O)O
InChIInChI=1S/C17H26N2O9/c18-11(17(26)27)5-9-1-3-10(4-2-9)28-8-14(23)19-6-12(21)15(24)16(25)13(22)7-20/h1-4,11-13,15-16,20-22,24-25H,5-8,18H2,(H,19,23)(H,26,27)/t11-,12-,13+,15+,16+/m0/s1
InChIKeyUIQDGAGJTOZOIF-QZPUYBJASA-N
XLogP-3.43
TPSA202.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 5-3.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid with MolForge

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Related Compounds

CID 158081872
CID 158081872
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
N-(3,3-difluoro-2-hydroxypropyl)-2-(4-ethylphenoxy)acetamide
CID 103770190
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
CID 88967264
CID 88967264
ethane;2-hydroxy-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 142975502
2-[4-(2-amino-3-hydroxypropyl)phenoxy]acetic acid
CID 170892009
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid (CID 172529782) is (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid is N[C@@H](Cc1ccc(OCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is UIQDGAGJTOZOIF-QZPUYBJASA-N. The full InChI is InChI=1S/C17H26N2O9/c18-11(17(26)27)5-9-1-3-10(4-2-9)28-8-14(23)19-6-12(21)15(24)16(25)13(22)7-20/h1-4,11-13,15-16,20-22,24-25H,5-8,18H2,(H,19,23)(H,26,27)/t11-,12-,13+,15+,16+/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 402.40 g/mol, XLogP of -3.43, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 172529782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).