2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid

C21H26N3O6PS2 — CID 142670891

IUPAC2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
SMILESCC(C)C(NS(=O)(=O)c1nc2ccccc2s1)P(=O)(O)CC(C(=O)O)c1cccc(CN)c1
InChIInChI=1S/C21H26N3O6PS2/c1-13(2)19(24-33(29,30)21-23-17-8-3-4-9-18(17)32-21)31(27,28)12-16(20(25)26)15-7-5-6-14(10-15)11-22/h3-10,13,16,19,24H,11-12,22H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyAOPTYZJYZMAVAV-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.15
Rot. Bonds10

About 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid

2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid (PubChem CID 142670891) has the molecular formula C21H26N3O6PS2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
PubChem CID142670891
Molecular FormulaC21H26N3O6PS2
Molecular Weight511.56 g/mol
Exact Mass511.10
IUPAC Name2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
SMILESCC(C)C(NS(=O)(=O)c1nc2ccccc2s1)P(=O)(O)CC(C(=O)O)c1cccc(CN)c1
InChIInChI=1S/C21H26N3O6PS2/c1-13(2)19(24-33(29,30)21-23-17-8-3-4-9-18(17)32-21)31(27,28)12-16(20(25)26)15-7-5-6-14(10-15)11-22/h3-10,13,16,19,24H,11-12,22H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyAOPTYZJYZMAVAV-UHFFFAOYSA-N
XLogP3.15
TPSA159.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
CID 140995266
(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-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
CID 173357256
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
N-phenylmethoxy-1,3-benzothiazole-2-sulfonamide
CID 69015020
N-(2-amino-2-hydroxyethyl)-1,3-benzothiazole-2-sulfonamide
CID 19894858
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate
CID 102446178
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
CID 44605180

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid (CID 142670891) is 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid is CC(C)C(NS(=O)(=O)c1nc2ccccc2s1)P(=O)(O)CC(C(=O)O)c1cccc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
The InChIKey is AOPTYZJYZMAVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3O6PS2/c1-13(2)19(24-33(29,30)21-23-17-8-3-4-9-18(17)32-21)31(27,28)12-16(20(25)26)15-7-5-6-14(10-15)11-22/h3-10,13,16,19,24H,11-12,22H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid has a molecular weight of 511.56 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-3-[[1-(1,3-benzothiazol-2-ylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 142670891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).