(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid

C15H19NO6 — CID 162957734

IUPAC(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid
SMILESC[C@@H](CCOc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyAQYVBRADYQRCEE-JTQLQIEISA-N
MW309.32 g/mol
LogP1.38
Rot. Bonds9

About (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid

(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid (PubChem CID 162957734) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid
PubChem CID162957734
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid
SMILESC[C@@H](CCOc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyAQYVBRADYQRCEE-JTQLQIEISA-N
XLogP1.38
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
CID 139715406
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
2-methyl-5-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 104681875
N-(3-hydroxypropyl)-4-(3-methylbutoxy)benzamide
CID 78796548
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
N-[2-(ethylamino)ethyl]-4-(3-methylbutoxy)benzamide
CID 119507309
4-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 80539044
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
2-methyl-4-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 80539325
4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid
CID 21493879

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid?
The IUPAC name of (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid (CID 162957734) is (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid?
The canonical SMILES for (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid is C[C@@H](CCOc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid?
The InChIKey is AQYVBRADYQRCEE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid?
(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 162957734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).