(2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

C26H24Cl2N2O8S — CID 10483642

IUPAC(2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24Cl2N2O8S/c27-21-7-4-8-22(28)20(21)16-38-18-11-9-17(10-12-18)13-23(26(34)35)29-24(31)14-30(15-25(32)33)39(36,37)19-5-2-1-3-6-19/h1-12,23H,13-16H2,(H,29,31)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyVPJJESVGYJPWNF-QHCPKHFHSA-N
MW595.46 g/mol
LogP3.46
Rot. Bonds13

About (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

(2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 10483642) has the molecular formula C26H24Cl2N2O8S and a molecular weight of 595.46 g/mol. Its IUPAC name is (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
PubChem CID10483642
Molecular FormulaC26H24Cl2N2O8S
Molecular Weight595.46 g/mol
Exact Mass594.06
IUPAC Name(2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24Cl2N2O8S/c27-21-7-4-8-22(28)20(21)16-38-18-11-9-17(10-12-18)13-23(26(34)35)29-24(31)14-30(15-25(32)33)39(36,37)19-5-2-1-3-6-19/h1-12,23H,13-16H2,(H,29,31)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyVPJJESVGYJPWNF-QHCPKHFHSA-N
XLogP3.46
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (CID 10483642) is (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is VPJJESVGYJPWNF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24Cl2N2O8S/c27-21-7-4-8-22(28)20(21)16-38-18-11-9-17(10-12-18)13-23(26(34)35)29-24(31)14-30(15-25(32)33)39(36,37)19-5-2-1-3-6-19/h1-12,23H,13-16H2,(H,29,31)(H,32,33)(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
(2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 595.46 g/mol, XLogP of 3.46, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzenesulfonyl(carboxymethyl)amino]acetyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10483642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).