[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide

C26H30BrN2O5P — CID 10792997

IUPAC[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide
SMILES[Br-].[NH3+][C@@H](c1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H29N2O5P.BrH/c27-24(21-14-8-3-9-15-21)34(32,33)18-22(16-19-10-4-1-5-11-19)25(29)28-23(26(30)31)17-20-12-6-2-7-13-20;/h1-15,22-24H,16-18,27H2,(H,28,29)(H,30,31)(H,32,33);1H/t22-,23-,24+;/m0./s1
InChIKeyFYOTZNSWFOAMBY-LIBFECIDSA-N
MW561.41 g/mol
LogP-0.13
Rot. Bonds11

About [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide

[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide (PubChem CID 10792997) has the molecular formula C26H30BrN2O5P and a molecular weight of 561.41 g/mol. Its IUPAC name is [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide.

Molecular Properties

Compound Name[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide
PubChem CID10792997
Molecular FormulaC26H30BrN2O5P
Molecular Weight561.41 g/mol
Exact Mass560.11
IUPAC Name[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide
SMILES[Br-].[NH3+][C@@H](c1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H29N2O5P.BrH/c27-24(21-14-8-3-9-15-21)34(32,33)18-22(16-19-10-4-1-5-11-19)25(29)28-23(26(30)31)17-20-12-6-2-7-13-20;/h1-15,22-24H,16-18,27H2,(H,28,29)(H,30,31)(H,32,33);1H/t22-,23-,24+;/m0./s1
InChIKeyFYOTZNSWFOAMBY-LIBFECIDSA-N
XLogP-0.13
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
CID 10649442
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide
CID 10841834
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid
CID 70068223
(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10045198
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54496020
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553

Frequently Asked Questions

What is the IUPAC name of [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide?
The IUPAC name of [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide (CID 10792997) is [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide.
What is the SMILES notation for [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide?
The canonical SMILES for [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide is [Br-].[NH3+][C@@H](c1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide?
The InChIKey is FYOTZNSWFOAMBY-LIBFECIDSA-N. The full InChI is InChI=1S/C26H29N2O5P.BrH/c27-24(21-14-8-3-9-15-21)34(32,33)18-22(16-19-10-4-1-5-11-19)25(29)28-23(26(30)31)17-20-12-6-2-7-13-20;/h1-15,22-24H,16-18,27H2,(H,28,29)(H,30,31)(H,32,33);1H/t22-,23-,24+;/m0./s1.
What are the key properties of [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide?
[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide has a molecular weight of 561.41 g/mol, XLogP of -0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide is sourced from PubChem (CID 10792997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).