2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid

C16H20ClNO5 — CID 120547977

IUPAC2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1c(Cl)cccc1OCC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H20ClNO5/c1-10-12(17)5-2-6-13(10)23-9-14(19)18-15(16(20)21)11-4-3-7-22-8-11/h2,5-6,11,15H,3-4,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyYLKQPSSSHGUWGY-UHFFFAOYSA-N
MW341.79 g/mol
LogP2.02
Rot. Bonds6

About 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid

2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547977) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547977
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1c(Cl)cccc1OCC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C16H20ClNO5/c1-10-12(17)5-2-6-13(10)23-9-14(19)18-15(16(20)21)11-4-3-7-22-8-11/h2,5-6,11,15H,3-4,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyYLKQPSSSHGUWGY-UHFFFAOYSA-N
XLogP2.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547601
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
CID 120547606
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119170393
2-[(2-cyclopentyloxyacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547465
2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690226
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-(oxan-3-yl)-2-[(2-quinolin-8-ylacetyl)amino]acetic acid
CID 120549107
2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548031
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547977) is 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid is Cc1c(Cl)cccc1OCC(=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is YLKQPSSSHGUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-10-12(17)5-2-6-13(10)23-9-14(19)18-15(16(20)21)11-4-3-7-22-8-11/h2,5-6,11,15H,3-4,7-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 341.79 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).