(3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid

C18H20N2O4 — CID 166296002

IUPAC(3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid
SMILESO=C(CCc1ccc2cccnc2c1)N[C@H]1CCOC[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O4/c21-17(20-15-7-9-24-11-14(15)18(22)23)6-4-12-3-5-13-2-1-8-19-16(13)10-12/h1-3,5,8,10,14-15H,4,6-7,9,11H2,(H,20,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyWPGNWQRFQMBZPR-CABCVRRESA-N
MW328.37 g/mol
LogP1.77
Rot. Bonds5

About (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid

(3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid (PubChem CID 166296002) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid
PubChem CID166296002
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid
SMILESO=C(CCc1ccc2cccnc2c1)N[C@H]1CCOC[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O4/c21-17(20-15-7-9-24-11-14(15)18(22)23)6-4-12-3-5-13-2-1-8-19-16(13)10-12/h1-3,5,8,10,14-15H,4,6-7,9,11H2,(H,20,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyWPGNWQRFQMBZPR-CABCVRRESA-N
XLogP1.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid (CID 166296002) is (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid is O=C(CCc1ccc2cccnc2c1)N[C@H]1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid?
The InChIKey is WPGNWQRFQMBZPR-CABCVRRESA-N. The full InChI is InChI=1S/C18H20N2O4/c21-17(20-15-7-9-24-11-14(15)18(22)23)6-4-12-3-5-13-2-1-8-19-16(13)10-12/h1-3,5,8,10,14-15H,4,6-7,9,11H2,(H,20,21)(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid?
(3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid is sourced from PubChem (CID 166296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).