(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid

C12H17NO4 — CID 66512953

IUPAC(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid
SMILESCCCCOc1ccc(O)c([C@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-2-3-6-17-8-4-5-10(14)9(7-8)11(13)12(15)16/h4-5,7,11,14H,2-3,6,13H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyQCJPUVWDBRCIKW-NSHDSACASA-N
MW239.27 g/mol
LogP1.66
Rot. Bonds6

About (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid

(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid (PubChem CID 66512953) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid
PubChem CID66512953
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid
SMILESCCCCOc1ccc(O)c([C@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-2-3-6-17-8-4-5-10(14)9(7-8)11(13)12(15)16/h4-5,7,11,14H,2-3,6,13H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyQCJPUVWDBRCIKW-NSHDSACASA-N
XLogP1.66
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
2-amino-2-(4-ethoxy-2-fluorophenyl)acetic acid
CID 84679537
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-(1-aminoethyl)-4-ethoxyphenol
CID 19748523
(2R)-2-amino-2-(4-butoxy-3-ethoxyphenyl)acetic acid
CID 7139571
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
4-hexoxybenzene-1,2-diol
CID 23459322
4-butoxy-2-methoxyphenol
CID 53249740
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid (CID 66512953) is (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid is CCCCOc1ccc(O)c([C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid?
The InChIKey is QCJPUVWDBRCIKW-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-6-17-8-4-5-10(14)9(7-8)11(13)12(15)16/h4-5,7,11,14H,2-3,6,13H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid?
(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 66512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).