(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid

C15H22BrNO4 — CID 7139611

IUPAC(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid
SMILESCCCCCCOc1c(Br)cc([C@@H](N)C(=O)O)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-3-4-5-6-7-21-14-11(16)8-10(9-12(14)20-2)13(17)15(18)19/h8-9,13H,3-7,17H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyLLLJYJTYIFBIFZ-CYBMUJFWSA-N
MW360.25 g/mol
LogP3.50
Rot. Bonds9

About (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid

(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid (PubChem CID 7139611) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid
PubChem CID7139611
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid
SMILESCCCCCCOc1c(Br)cc([C@@H](N)C(=O)O)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-3-4-5-6-7-21-14-11(16)8-10(9-12(14)20-2)13(17)15(18)19/h8-9,13H,3-7,17H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyLLLJYJTYIFBIFZ-CYBMUJFWSA-N
XLogP3.50
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(3-bromo-4-ethoxy-5-methoxyphenyl)acetic acid
CID 7139595
2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate
CID 43100448
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
(2S)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 66513064

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid?
The IUPAC name of (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid (CID 7139611) is (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid is CCCCCCOc1c(Br)cc([C@@H](N)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid?
The InChIKey is LLLJYJTYIFBIFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-3-4-5-6-7-21-14-11(16)8-10(9-12(14)20-2)13(17)15(18)19/h8-9,13H,3-7,17H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid?
(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid has a molecular weight of 360.25 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid is sourced from PubChem (CID 7139611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).