(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid

C10H13BrNO5P — CID 52947425

IUPAC(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(Br)P(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H13BrNO5P/c11-9(18(15,16)17)7-3-1-6(2-4-7)5-8(12)10(13)14/h1-4,8-9H,5,12H2,(H,13,14)(H2,15,16,17)/t8-,9?/m0/s1
InChIKeyBIIORFATBBJOTO-IENPIDJESA-N
MW338.09 g/mol
LogP1.21
Rot. Bonds5

About (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid (PubChem CID 52947425) has the molecular formula C10H13BrNO5P and a molecular weight of 338.09 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
PubChem CID52947425
Molecular FormulaC10H13BrNO5P
Molecular Weight338.09 g/mol
Exact Mass336.97
IUPAC Name(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(Br)P(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H13BrNO5P/c11-9(18(15,16)17)7-3-1-6(2-4-7)5-8(12)10(13)14/h1-4,8-9H,5,12H2,(H,13,14)(H2,15,16,17)/t8-,9?/m0/s1
InChIKeyBIIORFATBBJOTO-IENPIDJESA-N
XLogP1.21
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
CID 101096642
2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
CID 19776350
2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
CID 14102034
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
CID 54162396
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
CID 54431451
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid (CID 52947425) is (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid is N[C@@H](Cc1ccc(C(Br)P(=O)(O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid?
The InChIKey is BIIORFATBBJOTO-IENPIDJESA-N. The full InChI is InChI=1S/C10H13BrNO5P/c11-9(18(15,16)17)7-3-1-6(2-4-7)5-8(12)10(13)14/h1-4,8-9H,5,12H2,(H,13,14)(H2,15,16,17)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid has a molecular weight of 338.09 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid is sourced from PubChem (CID 52947425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).