3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid

C18H24ClNO5 — CID 125150239

IUPAC3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1cc(O[C@H](C)C(=O)N(CCC(=O)O)C2CCOCC2)ccc1Cl
InChIInChI=1S/C18H24ClNO5/c1-12-11-15(3-4-16(12)19)25-13(2)18(23)20(8-5-17(21)22)14-6-9-24-10-7-14/h3-4,11,13-14H,5-10H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCKCNWGVOXGUAFV-CYBMUJFWSA-N
MW369.85 g/mol
LogP2.90
Rot. Bonds7

About 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid

3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 125150239) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID125150239
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1cc(O[C@H](C)C(=O)N(CCC(=O)O)C2CCOCC2)ccc1Cl
InChIInChI=1S/C18H24ClNO5/c1-12-11-15(3-4-16(12)19)25-13(2)18(23)20(8-5-17(21)22)14-6-9-24-10-7-14/h3-4,11,13-14H,5-10H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCKCNWGVOXGUAFV-CYBMUJFWSA-N
XLogP2.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 60845409
3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125151991
3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212286
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)-2-phenoxypropanamide
CID 90607349
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
2-[[(2R)-2-(2-chloro-4-fluorophenoxy)propanoyl]-(oxan-4-yl)amino]acetic acid
CID 125152341
(2R)-2-(4-chloro-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7394619
3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
CID 82224188
3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228830
3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
CID 154750558
N-(1-aminopropan-2-yl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 119584023

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid (CID 125150239) is 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid is Cc1cc(O[C@H](C)C(=O)N(CCC(=O)O)C2CCOCC2)ccc1Cl.
What is the InChIKey of 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is CKCNWGVOXGUAFV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-12-11-15(3-4-16(12)19)25-13(2)18(23)20(8-5-17(21)22)14-6-9-24-10-7-14/h3-4,11,13-14H,5-10H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 369.85 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 125150239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).