2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid

C22H31N3O5 — CID 148832342

IUPAC2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid
SMILESCC(=O)NC(C(=O)O)C1(O)CN(C(=O)CCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C22H31N3O5/c1-15(26)23-20(21(28)29)22(30)13-25(14-22)19(27)10-4-2-3-8-17-12-11-16-7-5-6-9-18(16)24-17/h11-12,20,30H,2-10,13-14H2,1H3,(H,23,26)(H,28,29)
InChIKeyOTXQMEAXVCBQLI-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.23
Rot. Bonds9

About 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid

2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid (PubChem CID 148832342) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid
PubChem CID148832342
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid
SMILESCC(=O)NC(C(=O)O)C1(O)CN(C(=O)CCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C22H31N3O5/c1-15(26)23-20(21(28)29)22(30)13-25(14-22)19(27)10-4-2-3-8-17-12-11-16-7-5-6-9-18(16)24-17/h11-12,20,30H,2-10,13-14H2,1H3,(H,23,26)(H,28,29)
InChIKeyOTXQMEAXVCBQLI-UHFFFAOYSA-N
XLogP1.23
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-2-[3-hydroxy-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]azetidin-3-yl]acetic acid
CID 142419173
2-acetamido-2-[3-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-3-yl]acetic acid
CID 135317489
1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one
CID 158081420
(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
CID 163443467
3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 58230523
6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)hexanenitrile
CID 13133503
(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid
CID 114000104
4-hydroxy-4-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]cyclohexane-1-carboxamide
CID 158261114
(2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 165032005
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163952589
2-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-2-(4-oxooctanoylamino)acetic acid
CID 157454894

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid (CID 148832342) is 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid is CC(=O)NC(C(=O)O)C1(O)CN(C(=O)CCCCCc2ccc3c(n2)CCCC3)C1.
What is the InChIKey of 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid?
The InChIKey is OTXQMEAXVCBQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-15(26)23-20(21(28)29)22(30)13-25(14-22)19(27)10-4-2-3-8-17-12-11-16-7-5-6-9-18(16)24-17/h11-12,20,30H,2-10,13-14H2,1H3,(H,23,26)(H,28,29).
What are the key properties of 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid?
2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 148832342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).