(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C15H24BNO10 — CID 67121048

IUPAC(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H12BNO4.C6H12O6/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,8,14-15H,5,11H2,(H,12,13);3,5-9,11-12H,1-2H2/t8-;3-,5-,6-/m01/s1
InChIKeyPSWYBAVQBPKQRW-ODCKYCSKSA-N
MW389.17 g/mol
LogP-5.06
Rot. Bonds9

About (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 67121048) has the molecular formula C15H24BNO10 and a molecular weight of 389.17 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID67121048
Molecular FormulaC15H24BNO10
Molecular Weight389.17 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H12BNO4.C6H12O6/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,8,14-15H,5,11H2,(H,12,13);3,5-9,11-12H,1-2H2/t8-;3-,5-,6-/m01/s1
InChIKeyPSWYBAVQBPKQRW-ODCKYCSKSA-N
XLogP-5.06
TPSA222.00 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.17
LogP ≤ 5-5.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 158081872
CID 158081872
CID 172803314
CID 172803314
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 20832986
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 67121048) is (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is PSWYBAVQBPKQRW-ODCKYCSKSA-N. The full InChI is InChI=1S/C9H12BNO4.C6H12O6/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,8,14-15H,5,11H2,(H,12,13);3,5-9,11-12H,1-2H2/t8-;3-,5-,6-/m01/s1.
What are the key properties of (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 389.17 g/mol, XLogP of -5.06, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 67121048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).