tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium

C27H33CeN3O12 — CID 163286860

IUPACtris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.[Ce]
InChIInChI=1S/3C9H11NO4.Ce/c3*10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;/h3*1-2,4,6,11-12H,3,10H2,(H,13,14);/t3*6-;/m000./s1
InChIKeyKDLQQONATZYHON-AZWZJMDFSA-N
MW731.69 g/mol
LogP0.16
Rot. Bonds9

About tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium

tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium (PubChem CID 163286860) has the molecular formula C27H33CeN3O12 and a molecular weight of 731.69 g/mol. Its IUPAC name is tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium.

Molecular Properties

Compound Nametris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
PubChem CID163286860
Molecular FormulaC27H33CeN3O12
Molecular Weight731.69 g/mol
Exact Mass731.11
IUPAC Nametris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.[Ce]
InChIInChI=1S/3C9H11NO4.Ce/c3*10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;/h3*1-2,4,6,11-12H,3,10H2,(H,13,14);/t3*6-;/m000./s1
InChIKeyKDLQQONATZYHON-AZWZJMDFSA-N
XLogP0.16
TPSA311.34 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.69
LogP ≤ 50.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
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;propane-1,2,3-triol
CID 174893743
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium?
The IUPAC name of tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium (CID 163286860) is tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium.
What is the SMILES notation for tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium?
The canonical SMILES for tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.[Ce].
What is the InChIKey of tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium?
The InChIKey is KDLQQONATZYHON-AZWZJMDFSA-N. The full InChI is InChI=1S/3C9H11NO4.Ce/c3*10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;/h3*1-2,4,6,11-12H,3,10H2,(H,13,14);/t3*6-;/m000./s1.
What are the key properties of tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium?
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium has a molecular weight of 731.69 g/mol, XLogP of 0.16, 9 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium is sourced from PubChem (CID 163286860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).