2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid

C14H21NO5 — CID 174497866

IUPAC2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid
SMILESCCC(CC(N)C(=O)O)C(C)c1ccc(O)c(O)c1O
InChIInChI=1S/C14H21NO5/c1-3-8(6-10(15)14(19)20)7(2)9-4-5-11(16)13(18)12(9)17/h4-5,7-8,10,16-18H,3,6,15H2,1-2H3,(H,19,20)
InChIKeyCDCZLTDKRYPTPQ-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.74
Rot. Bonds6

About 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid

2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid (PubChem CID 174497866) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid
PubChem CID174497866
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid
SMILESCCC(CC(N)C(=O)O)C(C)c1ccc(O)c(O)c1O
InChIInChI=1S/C14H21NO5/c1-3-8(6-10(15)14(19)20)7(2)9-4-5-11(16)13(18)12(9)17/h4-5,7-8,10,16-18H,3,6,15H2,1-2H3,(H,19,20)
InChIKeyCDCZLTDKRYPTPQ-UHFFFAOYSA-N
XLogP1.74
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 174498022
2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
CID 174512800
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
CID 163585625
2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid
CID 175487973
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-5-(2,6-diethoxyphenyl)-4-methylhexanoic acid
CID 174512911
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
4-(1-bromoethyl)benzene-1,2,3-triol
CID 139940649
2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84700094
2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
CID 117441558
2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
CID 116942627

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid?
The IUPAC name of 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid (CID 174497866) is 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid.
What is the SMILES notation for 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid?
The canonical SMILES for 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid is CCC(CC(N)C(=O)O)C(C)c1ccc(O)c(O)c1O.
What is the InChIKey of 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid?
The InChIKey is CDCZLTDKRYPTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-8(6-10(15)14(19)20)7(2)9-4-5-11(16)13(18)12(9)17/h4-5,7-8,10,16-18H,3,6,15H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid?
2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid is sourced from PubChem (CID 174497866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).