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

C23H33N2O6PS — CID 10128230

IUPAC(2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
SMILESCc1c(N)cccc1[C@H](CP(=O)(O)[C@H](NS(=O)(=O)CCCc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C23H33N2O6PS/c1-16(2)22(25-33(30,31)14-8-11-18-9-5-4-6-10-18)32(28,29)15-20(23(26)27)19-12-7-13-21(24)17(19)3/h4-7,9-10,12-13,16,20,22,25H,8,11,14-15,24H2,1-3H3,(H,26,27)(H,28,29)/t20-,22-/m0/s1
InChIKeyZLFJNMNLULOCIB-UNMCSNQZSA-N
MW496.57 g/mol
LogP3.55
Rot. Bonds12

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

(2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid (PubChem CID 10128230) has the molecular formula C23H33N2O6PS and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
PubChem CID10128230
Molecular FormulaC23H33N2O6PS
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC Name(2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
SMILESCc1c(N)cccc1[C@H](CP(=O)(O)[C@H](NS(=O)(=O)CCCc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C23H33N2O6PS/c1-16(2)22(25-33(30,31)14-8-11-18-9-5-4-6-10-18)32(28,29)15-20(23(26)27)19-12-7-13-21(24)17(19)3/h4-7,9-10,12-13,16,20,22,25H,8,11,14-15,24H2,1-3H3,(H,26,27)(H,28,29)/t20-,22-/m0/s1
InChIKeyZLFJNMNLULOCIB-UNMCSNQZSA-N
XLogP3.55
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
CID 10127817
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
CID 11978590
(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium
CID 58176290
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(3-phenylpropylsulfonylamino)butanamide
CID 110349260
2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
CID 142670891
(2S)-N-(furan-2-ylmethyl)-2-(3-phenylpropylsulfonylamino)propanamide
CID 110348376
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
[(1S)-1-(benzylamino)-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949709
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
The IUPAC name of (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid (CID 10128230) is (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid.
What is the SMILES notation for (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
The canonical SMILES for (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid is Cc1c(N)cccc1[C@H](CP(=O)(O)[C@H](NS(=O)(=O)CCCc1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
The InChIKey is ZLFJNMNLULOCIB-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H33N2O6PS/c1-16(2)22(25-33(30,31)14-8-11-18-9-5-4-6-10-18)32(28,29)15-20(23(26)27)19-12-7-13-21(24)17(19)3/h4-7,9-10,12-13,16,20,22,25H,8,11,14-15,24H2,1-3H3,(H,26,27)(H,28,29)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid?
(2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid has a molecular weight of 496.57 g/mol, XLogP of 3.55, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-amino-2-methylphenyl)-3-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid is sourced from PubChem (CID 10128230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).