(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid

C18H22N2O5 — CID 129467688

IUPAC(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
SMILESCN1C(=O)CCc2cc(C(=O)N[C@H](C(=O)O)[C@H]3CCCOC3)ccc21
InChIInChI=1S/C18H22N2O5/c1-20-14-6-4-12(9-11(14)5-7-15(20)21)17(22)19-16(18(23)24)13-3-2-8-25-10-13/h4,6,9,13,16H,2-3,5,7-8,10H2,1H3,(H,19,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyFTQCWZSCCZRQKF-BBRMVZONSA-N
MW346.38 g/mol
LogP1.21
Rot. Bonds4

About (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid

(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid (PubChem CID 129467688) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
PubChem CID129467688
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
SMILESCN1C(=O)CCc2cc(C(=O)N[C@H](C(=O)O)[C@H]3CCCOC3)ccc21
InChIInChI=1S/C18H22N2O5/c1-20-14-6-4-12(9-11(14)5-7-15(20)21)17(22)19-16(18(23)24)13-3-2-8-25-10-13/h4,6,9,13,16H,2-3,5,7-8,10H2,1H3,(H,19,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyFTQCWZSCCZRQKF-BBRMVZONSA-N
XLogP1.21
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
The IUPAC name of (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid (CID 129467688) is (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid is CN1C(=O)CCc2cc(C(=O)N[C@H](C(=O)O)[C@H]3CCCOC3)ccc21.
What is the InChIKey of (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
The InChIKey is FTQCWZSCCZRQKF-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-20-14-6-4-12(9-11(14)5-7-15(20)21)17(22)19-16(18(23)24)13-3-2-8-25-10-13/h4,6,9,13,16H,2-3,5,7-8,10H2,1H3,(H,19,22)(H,23,24)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid is sourced from PubChem (CID 129467688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).