(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid

C13H17Br2NO4 — CID 118195792

IUPAC(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(OCCBr)cc(OCCBr)c1)C(=O)O
InChIInChI=1S/C13H17Br2NO4/c14-1-3-19-10-5-9(7-12(16)13(17)18)6-11(8-10)20-4-2-15/h5-6,8,12H,1-4,7,16H2,(H,17,18)/t12-/m0/s1
InChIKeyVCLVBMPJCXKVPZ-LBPRGKRZSA-N
MW411.09 g/mol
LogP2.19
Rot. Bonds9

About (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid

(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid (PubChem CID 118195792) has the molecular formula C13H17Br2NO4 and a molecular weight of 411.09 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid
PubChem CID118195792
Molecular FormulaC13H17Br2NO4
Molecular Weight411.09 g/mol
Exact Mass408.95
IUPAC Name(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(OCCBr)cc(OCCBr)c1)C(=O)O
InChIInChI=1S/C13H17Br2NO4/c14-1-3-19-10-5-9(7-12(16)13(17)18)6-11(8-10)20-4-2-15/h5-6,8,12H,1-4,7,16H2,(H,17,18)/t12-/m0/s1
InChIKeyVCLVBMPJCXKVPZ-LBPRGKRZSA-N
XLogP2.19
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
CID 10152954
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795
(2S)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869077
CID 88967264
CID 88967264
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-3-(3,5-dihydroxy-4-propoxyphenyl)propanoic acid
CID 126487984
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid (CID 118195792) is (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid is N[C@@H](Cc1cc(OCCBr)cc(OCCBr)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid?
The InChIKey is VCLVBMPJCXKVPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17Br2NO4/c14-1-3-19-10-5-9(7-12(16)13(17)18)6-11(8-10)20-4-2-15/h5-6,8,12H,1-4,7,16H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid?
(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid has a molecular weight of 411.09 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118195792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).