4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid

C26H32N2O8 — CID 57384167

IUPAC4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
SMILESCC[C@@]1(c2cccc(OC(=O)Nc3ccc(C(=O)O)cc3)c2)CCCCN(C)C1.O=C(O)CC(=O)O
InChIInChI=1S/C23H28N2O4.C3H4O4/c1-3-23(13-4-5-14-25(2)16-23)18-7-6-8-20(15-18)29-22(28)24-19-11-9-17(10-12-19)21(26)27;4-2(5)1-3(6)7/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,24,28)(H,26,27);1H2,(H,4,5)(H,6,7)/t23-;/m1./s1
InChIKeyJBKCTGLNDKVLQY-GNAFDRTKSA-N
MW500.55 g/mol
LogP4.30
Rot. Bonds7

About 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid

4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid (PubChem CID 57384167) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid.

Molecular Properties

Compound Name4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
PubChem CID57384167
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
SMILESCC[C@@]1(c2cccc(OC(=O)Nc3ccc(C(=O)O)cc3)c2)CCCCN(C)C1.O=C(O)CC(=O)O
InChIInChI=1S/C23H28N2O4.C3H4O4/c1-3-23(13-4-5-14-25(2)16-23)18-7-6-8-20(15-18)29-22(28)24-19-11-9-17(10-12-19)21(26)27;4-2(5)1-3(6)7/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,24,28)(H,26,27);1H2,(H,4,5)(H,6,7)/t23-;/m1./s1
InChIKeyJBKCTGLNDKVLQY-GNAFDRTKSA-N
XLogP4.30
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid?
The IUPAC name of 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid (CID 57384167) is 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid.
What is the SMILES notation for 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid?
The canonical SMILES for 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid is CC[C@@]1(c2cccc(OC(=O)Nc3ccc(C(=O)O)cc3)c2)CCCCN(C)C1.O=C(O)CC(=O)O.
What is the InChIKey of 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid?
The InChIKey is JBKCTGLNDKVLQY-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H28N2O4.C3H4O4/c1-3-23(13-4-5-14-25(2)16-23)18-7-6-8-20(15-18)29-22(28)24-19-11-9-17(10-12-19)21(26)27;4-2(5)1-3(6)7/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,24,28)(H,26,27);1H2,(H,4,5)(H,6,7)/t23-;/m1./s1.
What are the key properties of 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid?
4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid has a molecular weight of 500.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid is sourced from PubChem (CID 57384167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).