2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

C17H19N3O6 — CID 91768835

IUPAC2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H19N3O6/c21-15(19-13-8-25-6-5-14(13)26-9-16(22)23)7-20-10-18-12-4-2-1-3-11(12)17(20)24/h1-4,10,13-14H,5-9H2,(H,19,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyTWECIXVSZUDVDQ-KGLIPLIRSA-N
MW361.35 g/mol
LogP-0.23
Rot. Bonds6

About 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (PubChem CID 91768835) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
PubChem CID91768835
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H19N3O6/c21-15(19-13-8-25-6-5-14(13)26-9-16(22)23)7-20-10-18-12-4-2-1-3-11(12)17(20)24/h1-4,10,13-14H,5-9H2,(H,19,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyTWECIXVSZUDVDQ-KGLIPLIRSA-N
XLogP-0.23
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (CID 91768835) is 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is O=C(O)CO[C@H]1CCOC[C@H]1NC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The InChIKey is TWECIXVSZUDVDQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19N3O6/c21-15(19-13-8-25-6-5-14(13)26-9-16(22)23)7-20-10-18-12-4-2-1-3-11(12)17(20)24/h1-4,10,13-14H,5-9H2,(H,19,21)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid has a molecular weight of 361.35 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91768835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).