(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

C15H25NO10 — CID 146627663

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H11NO4.C6H14O6/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,4,6,11-12H,3,10H2,(H,13,14);3-12H,1-2H2/t6-;3-,4-,5-,6-/m01/s1
InChIKeyQGKOEQAGJKZFTK-ZZXKILTBSA-N
MW379.36 g/mol
LogP-3.53
Rot. Bonds8

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol (PubChem CID 146627663) has the molecular formula C15H25NO10 and a molecular weight of 379.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
PubChem CID146627663
Molecular FormulaC15H25NO10
Molecular Weight379.36 g/mol
Exact Mass379.15
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H11NO4.C6H14O6/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,4,6,11-12H,3,10H2,(H,13,14);3-12H,1-2H2/t6-;3-,4-,5-,6-/m01/s1
InChIKeyQGKOEQAGJKZFTK-ZZXKILTBSA-N
XLogP-3.53
TPSA225.16 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 5-3.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
CID 158081872
CID 158081872
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol (CID 146627663) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is QGKOEQAGJKZFTK-ZZXKILTBSA-N. The full InChI is InChI=1S/C9H11NO4.C6H14O6/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,4,6,11-12H,3,10H2,(H,13,14);3-12H,1-2H2/t6-;3-,4-,5-,6-/m01/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 379.36 g/mol, XLogP of -3.53, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 146627663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).