[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide

C21H27BrIN2O6P — CID 10841834

IUPAC[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide
SMILESC[C@H]([NH3+])P(=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O.[Br-]
InChIInChI=1S/C21H26IN2O6P.BrH/c1-13(23)31(29,30)12-16(9-14-5-3-2-4-6-14)20(26)24-18(21(27)28)11-15-7-8-19(25)17(22)10-15;/h2-8,10,13,16,18,25H,9,11-12,23H2,1H3,(H,24,26)(H,27,28)(H,29,30);1H/t13-,16+,18+;/m1./s1
InChIKeyZDHJQJNFVRCBQN-NMMAEDQESA-N
MW641.24 g/mol
LogP-1.17
Rot. Bonds10

About [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide

[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide (PubChem CID 10841834) has the molecular formula C21H27BrIN2O6P and a molecular weight of 641.24 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide
PubChem CID10841834
Molecular FormulaC21H27BrIN2O6P
Molecular Weight641.24 g/mol
Exact Mass639.98
IUPAC Name[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide
SMILESC[C@H]([NH3+])P(=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O.[Br-]
InChIInChI=1S/C21H26IN2O6P.BrH/c1-13(23)31(29,30)12-16(9-14-5-3-2-4-6-14)20(26)24-18(21(27)28)11-15-7-8-19(25)17(22)10-15;/h2-8,10,13,16,18,25H,9,11-12,23H2,1H3,(H,24,26)(H,27,28)(H,29,30);1H/t13-,16+,18+;/m1./s1
InChIKeyZDHJQJNFVRCBQN-NMMAEDQESA-N
XLogP-1.17
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide with MolForge

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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
[(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
(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 54553136
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide?
The IUPAC name of [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide (CID 10841834) is [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide.
What is the SMILES notation for [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide?
The canonical SMILES for [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide is C[C@H]([NH3+])P(=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O.[Br-].
What is the InChIKey of [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide?
The InChIKey is ZDHJQJNFVRCBQN-NMMAEDQESA-N. The full InChI is InChI=1S/C21H26IN2O6P.BrH/c1-13(23)31(29,30)12-16(9-14-5-3-2-4-6-14)20(26)24-18(21(27)28)11-15-7-8-19(25)17(22)10-15;/h2-8,10,13,16,18,25H,9,11-12,23H2,1H3,(H,24,26)(H,27,28)(H,29,30);1H/t13-,16+,18+;/m1./s1.
What are the key properties of [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide?
[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide has a molecular weight of 641.24 g/mol, XLogP of -1.17, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide is sourced from PubChem (CID 10841834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).