(2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid

C25H25ClN2O6S — CID 67942585

IUPAC(2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(COc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H25ClN2O6S/c26-20-9-11-22(12-10-20)35(32,33)27-14-13-19-7-4-8-21(15-19)34-17-24(29)28-23(25(30)31)16-18-5-2-1-3-6-18/h1-12,15,23,27H,13-14,16-17H2,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyMBKZPBJACQLWKP-QHCPKHFHSA-N
MW517.00 g/mol
LogP3.05
Rot. Bonds12

About (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 67942585) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
PubChem CID67942585
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Name(2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(COc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H25ClN2O6S/c26-20-9-11-22(12-10-20)35(32,33)27-14-13-19-7-4-8-21(15-19)34-17-24(29)28-23(25(30)31)16-18-5-2-1-3-6-18/h1-12,15,23,27H,13-14,16-17H2,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyMBKZPBJACQLWKP-QHCPKHFHSA-N
XLogP3.05
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
4-chloro-N-[2-[3-(2-oxoethoxy)phenyl]ethyl]benzenesulfonamide
CID 173342920
2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
CID 15714022
N-(2,6-dichlorophenyl)-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 126122414
2-[3-[2-[(4-cyanophenyl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 67938134
N-[(1S)-1-phenylethyl]-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 1314125
2-phenoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]acetamide
CID 5187425
2-[[2-[4-(ethylsulfamoyl)phenyl]acetyl]amino]-3-phenylpropanoic acid
CID 120512118
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
N-(2-methylpropyl)-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 126119881
2-naphthalen-2-yloxy-N-[4-(2-phenylethylsulfamoyl)phenyl]acetamide
CID 5169529
N-[1-(4-methylsulfanylphenyl)ethyl]-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 43873186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid (CID 67942585) is (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid is O=C(COc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is MBKZPBJACQLWKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c26-20-9-11-22(12-10-20)35(32,33)27-14-13-19-7-4-8-21(15-19)34-17-24(29)28-23(25(30)31)16-18-5-2-1-3-6-18/h1-12,15,23,27H,13-14,16-17H2,(H,28,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 517.00 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67942585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).