2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid

C21H23N3O9S — CID 10885510

IUPAC2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(N(CC(=O)O)CC(=O)O)ccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H23N3O9S/c1-33-16-4-6-17(7-5-16)34(31,32)24-10-14-8-15(23(11-19(25)26)12-20(27)28)3-2-13(14)9-18(24)21(29)22-30/h2-8,18,30H,9-12H2,1H3,(H,22,29)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyOMKNYOFUDPIBPL-GOSISDBHSA-N
MW493.49 g/mol
LogP0.29
Rot. Bonds9

About 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid

2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid (PubChem CID 10885510) has the molecular formula C21H23N3O9S and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid
PubChem CID10885510
Molecular FormulaC21H23N3O9S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(N(CC(=O)O)CC(=O)O)ccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H23N3O9S/c1-33-16-4-6-17(7-5-16)34(31,32)24-10-14-8-15(23(11-19(25)26)12-20(27)28)3-2-13(14)9-18(24)21(29)22-30/h2-8,18,30H,9-12H2,1H3,(H,22,29)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyOMKNYOFUDPIBPL-GOSISDBHSA-N
XLogP0.29
TPSA173.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid (CID 10885510) is 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid is COc1ccc(S(=O)(=O)N2Cc3cc(N(CC(=O)O)CC(=O)O)ccc3C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid?
The InChIKey is OMKNYOFUDPIBPL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O9S/c1-33-16-4-6-17(7-5-16)34(31,32)24-10-14-8-15(23(11-19(25)26)12-20(27)28)3-2-13(14)9-18(24)21(29)22-30/h2-8,18,30H,9-12H2,1H3,(H,22,29)(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid?
2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid has a molecular weight of 493.49 g/mol, XLogP of 0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid is sourced from PubChem (CID 10885510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).