2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid

C12H16BrNO3 — CID 117486474

IUPAC2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid
SMILESCOc1cc(C(C)C)cc(C(N)C(=O)O)c1Br
InChIInChI=1S/C12H16BrNO3/c1-6(2)7-4-8(11(14)12(15)16)10(13)9(5-7)17-3/h4-6,11H,14H2,1-3H3,(H,15,16)
InChIKeyPSOOIZDPVWDNPA-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.67
Rot. Bonds4

About 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid

2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid (PubChem CID 117486474) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid
PubChem CID117486474
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid
SMILESCOc1cc(C(C)C)cc(C(N)C(=O)O)c1Br
InChIInChI=1S/C12H16BrNO3/c1-6(2)7-4-8(11(14)12(15)16)10(13)9(5-7)17-3/h4-6,11H,14H2,1-3H3,(H,15,16)
InChIKeyPSOOIZDPVWDNPA-UHFFFAOYSA-N
XLogP2.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(2-bromo-3-methoxyphenyl)acetic acid
CID 131039451
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
2-amino-2-(3-bromo-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117488962
(2S)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 66513064
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
(2R)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 124634776
1-(2-bromo-3-methoxy-5-propan-2-ylphenyl)propan-2-amine
CID 117461403
(2R)-2-amino-2-(3-bromo-4-ethoxy-5-methoxyphenyl)acetic acid
CID 7139595
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
2-amino-2-(2-bromo-4-methoxyphenyl)acetic acid
CID 82623810
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
3-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117384048

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid (CID 117486474) is 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid is COc1cc(C(C)C)cc(C(N)C(=O)O)c1Br.
What is the InChIKey of 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid?
The InChIKey is PSOOIZDPVWDNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-6(2)7-4-8(11(14)12(15)16)10(13)9(5-7)17-3/h4-6,11H,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid?
2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid has a molecular weight of 302.17 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-bromo-3-methoxy-5-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 117486474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).