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

C22H30BrN2O5P — CID 10649442

IUPAC[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
SMILESCC[C@H]([NH3+])P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C22H29N2O5P.BrH/c1-2-20(23)30(28,29)15-18(13-16-9-5-3-6-10-16)21(25)24-19(22(26)27)14-17-11-7-4-8-12-17;/h3-12,18-20H,2,13-15,23H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H/t18-,19+,20-;/m1./s1
InChIKeyKWUZNAIRMGLEIN-QGPGBOAMSA-N
MW513.37 g/mol
LogP-1.09
Rot. Bonds11

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

[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide (PubChem CID 10649442) has the molecular formula C22H30BrN2O5P and a molecular weight of 513.37 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
PubChem CID10649442
Molecular FormulaC22H30BrN2O5P
Molecular Weight513.37 g/mol
Exact Mass512.11
IUPAC Name[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
SMILESCC[C@H]([NH3+])P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C22H29N2O5P.BrH/c1-2-20(23)30(28,29)15-18(13-16-9-5-3-6-10-16)21(25)24-19(22(26)27)14-17-11-7-4-8-12-17;/h3-12,18-20H,2,13-15,23H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H/t18-,19+,20-;/m1./s1
InChIKeyKWUZNAIRMGLEIN-QGPGBOAMSA-N
XLogP-1.09
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 5-1.09
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

[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide
CID 10792997
(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)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54496020
(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid
CID 70068223
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide?
The IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide (CID 10649442) is [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide is CC[C@H]([NH3+])P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Br-].
What is the InChIKey of [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide?
The InChIKey is KWUZNAIRMGLEIN-QGPGBOAMSA-N. The full InChI is InChI=1S/C22H29N2O5P.BrH/c1-2-20(23)30(28,29)15-18(13-16-9-5-3-6-10-16)21(25)24-19(22(26)27)14-17-11-7-4-8-12-17;/h3-12,18-20H,2,13-15,23H2,1H3,(H,24,25)(H,26,27)(H,28,29);1H/t18-,19+,20-;/m1./s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide?
[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide has a molecular weight of 513.37 g/mol, XLogP of -1.09, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide is sourced from PubChem (CID 10649442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).