2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid

C20H24N2O4 — CID 95122811

IUPAC2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid
SMILESCc1cccc(C)c1OC[C@H](C)NC(=O)c1ccccc1NCC(=O)O
InChIInChI=1S/C20H24N2O4/c1-13-7-6-8-14(2)19(13)26-12-15(3)22-20(25)16-9-4-5-10-17(16)21-11-18(23)24/h4-10,15,21H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyWATJIICYBDWCEX-HNNXBMFYSA-N
MW356.42 g/mol
LogP3.00
Rot. Bonds8

About 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid

2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid (PubChem CID 95122811) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid
PubChem CID95122811
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid
SMILESCc1cccc(C)c1OC[C@H](C)NC(=O)c1ccccc1NCC(=O)O
InChIInChI=1S/C20H24N2O4/c1-13-7-6-8-14(2)19(13)26-12-15(3)22-20(25)16-9-4-5-10-17(16)21-11-18(23)24/h4-10,15,21H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyWATJIICYBDWCEX-HNNXBMFYSA-N
XLogP3.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid?
The IUPAC name of 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid (CID 95122811) is 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid is Cc1cccc(C)c1OC[C@H](C)NC(=O)c1ccccc1NCC(=O)O.
What is the InChIKey of 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid?
The InChIKey is WATJIICYBDWCEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-7-6-8-14(2)19(13)26-12-15(3)22-20(25)16-9-4-5-10-17(16)21-11-18(23)24/h4-10,15,21H,11-12H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid?
2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid is sourced from PubChem (CID 95122811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).