2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid

C32H44N2O7 — CID 124639648

IUPAC2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid
SMILESCCCCc1oc2cc(N)ccc2c1[C@@](O)(OC(=O)C(=O)O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H44N2O7/c1-4-7-11-27-29(26-17-14-24(33)22-28(26)40-27)32(38,41-31(37)30(35)36)23-12-15-25(16-13-23)39-21-10-20-34(18-8-5-2)19-9-6-3/h12-17,22,38H,4-11,18-21,33H2,1-3H3,(H,35,36)/t32-/m0/s1
InChIKeyJCNGVTVRCQVOIU-YTTGMZPUSA-N
MW568.71 g/mol
LogP5.85
Rot. Bonds17

About 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid

2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid (PubChem CID 124639648) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid
PubChem CID124639648
Molecular FormulaC32H44N2O7
Molecular Weight568.71 g/mol
Exact Mass568.31
IUPAC Name2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid
SMILESCCCCc1oc2cc(N)ccc2c1[C@@](O)(OC(=O)C(=O)O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H44N2O7/c1-4-7-11-27-29(26-17-14-24(33)22-28(26)40-27)32(38,41-31(37)30(35)36)23-12-15-25(16-13-23)39-21-10-20-34(18-8-5-2)19-9-6-3/h12-17,22,38H,4-11,18-21,33H2,1-3H3,(H,35,36)/t32-/m0/s1
InChIKeyJCNGVTVRCQVOIU-YTTGMZPUSA-N
XLogP5.85
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid?
The IUPAC name of 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid (CID 124639648) is 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid is CCCCc1oc2cc(N)ccc2c1[C@@](O)(OC(=O)C(=O)O)c1ccc(OCCCN(CCCC)CCCC)cc1.
What is the InChIKey of 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid?
The InChIKey is JCNGVTVRCQVOIU-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-4-7-11-27-29(26-17-14-24(33)22-28(26)40-27)32(38,41-31(37)30(35)36)23-12-15-25(16-13-23)39-21-10-20-34(18-8-5-2)19-9-6-3/h12-17,22,38H,4-11,18-21,33H2,1-3H3,(H,35,36)/t32-/m0/s1.
What are the key properties of 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid?
2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid has a molecular weight of 568.71 g/mol, XLogP of 5.85, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(6-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]-hydroxymethoxy]-2-oxoacetic acid is sourced from PubChem (CID 124639648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).