(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid

C23H33N2O6PS — CID 11978590

IUPAC(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)CCCc1ccccc1)P(=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1
InChIInChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22-/m0/s1
InChIKeyWFFOOKSVFDUPDH-VXKWHMMOSA-N
MW496.57 g/mol
LogP3.12
Rot. Bonds13

About (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid

(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid (PubChem CID 11978590) has the molecular formula C23H33N2O6PS and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
PubChem CID11978590
Molecular FormulaC23H33N2O6PS
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC Name(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)CCCc1ccccc1)P(=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1
InChIInChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22-/m0/s1
InChIKeyWFFOOKSVFDUPDH-VXKWHMMOSA-N
XLogP3.12
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
CID 10128230
(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium
CID 58176290
2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
CID 142670891
2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
CID 10127817
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
CID 140995266
[(1S)-1-(benzylamino)-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949709
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
CID 11979179
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid
CID 63290449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
The IUPAC name of (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid (CID 11978590) is (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
The canonical SMILES for (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid is CC(C)[C@@H](NS(=O)(=O)CCCc1ccccc1)P(=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1.
What is the InChIKey of (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
The InChIKey is WFFOOKSVFDUPDH-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid has a molecular weight of 496.57 g/mol, XLogP of 3.12, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid is sourced from PubChem (CID 11978590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).