(2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate

C29H32Br2O5 — CID 160827622

IUPAC(2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate
SMILESC.CO.COC(=O)[C@H](Br)Cc1ccc2ccccc2c1.O=C(O)[C@H](Br)Cc1ccc2ccccc2c1
InChIInChI=1S/C14H13BrO2.C13H11BrO2.CH4O.CH4/c1-17-14(16)13(15)9-10-6-7-11-4-2-3-5-12(11)8-10;14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9;1-2;/h2-8,13H,9H2,1H3;1-7,12H,8H2,(H,15,16);2H,1H3;1H4/t13-;12-;;/m11../s1
InChIKeySGJUBHHYPZEMAM-YENXOINWSA-N
MW620.38 g/mol
LogP6.79
Rot. Bonds6

About (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate

(2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate (PubChem CID 160827622) has the molecular formula C29H32Br2O5 and a molecular weight of 620.38 g/mol. Its IUPAC name is (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Name(2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate
PubChem CID160827622
Molecular FormulaC29H32Br2O5
Molecular Weight620.38 g/mol
Exact Mass618.06
IUPAC Name(2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate
SMILESC.CO.COC(=O)[C@H](Br)Cc1ccc2ccccc2c1.O=C(O)[C@H](Br)Cc1ccc2ccccc2c1
InChIInChI=1S/C14H13BrO2.C13H11BrO2.CH4O.CH4/c1-17-14(16)13(15)9-10-6-7-11-4-2-3-5-12(11)8-10;14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9;1-2;/h2-8,13H,9H2,1H3;1-7,12H,8H2,(H,15,16);2H,1H3;1H4/t13-;12-;;/m11../s1
InChIKeySGJUBHHYPZEMAM-YENXOINWSA-N
XLogP6.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.38
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
CID 147583826
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
3-naphthalen-2-yl-2-trimethylsilylpropanoic acid
CID 101099223
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate?
The IUPAC name of (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate (CID 160827622) is (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate?
The canonical SMILES for (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate is C.CO.COC(=O)[C@H](Br)Cc1ccc2ccccc2c1.O=C(O)[C@H](Br)Cc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate?
The InChIKey is SGJUBHHYPZEMAM-YENXOINWSA-N. The full InChI is InChI=1S/C14H13BrO2.C13H11BrO2.CH4O.CH4/c1-17-14(16)13(15)9-10-6-7-11-4-2-3-5-12(11)8-10;14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9;1-2;/h2-8,13H,9H2,1H3;1-7,12H,8H2,(H,15,16);2H,1H3;1H4/t13-;12-;;/m11../s1.
What are the key properties of (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate?
(2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate has a molecular weight of 620.38 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 160827622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).