2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid

C22H26N2O5 — CID 119224616

IUPAC2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)Nc1ccc(CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C22H26N2O5/c1-14(2)17-5-4-6-19(12-17)29-15(3)22(28)24-18-9-7-16(8-10-18)11-20(25)23-13-21(26)27/h4-10,12,14-15H,11,13H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyKQRXROILMFUJMV-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.96
Rot. Bonds9

About 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid

2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid (PubChem CID 119224616) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid
PubChem CID119224616
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)Nc1ccc(CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C22H26N2O5/c1-14(2)17-5-4-6-19(12-17)29-15(3)22(28)24-18-9-7-16(8-10-18)11-20(25)23-13-21(26)27/h4-10,12,14-15H,11,13H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyKQRXROILMFUJMV-UHFFFAOYSA-N
XLogP2.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminophenyl)-2-(3-propan-2-ylphenoxy)propanamide
CID 16794467
2-[[2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224414
2-(3-propan-2-ylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 134007931
N-[3-[(2-phenylacetyl)amino]phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 17235622
2-[[2-[4-[[3-(2-methylpropoxy)benzoyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224311
N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2-(3-propan-2-ylphenoxy)propanamide
CID 55796411
2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid
CID 120687097
(2R)-2-(3-bromophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1177364
2-methyl-N-[4-[[(2S)-2-phenoxypropanoyl]amino]phenyl]propanamide
CID 40976571
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-(4-phenylphenoxy)propanamide
CID 43915059
5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246296
2-[4-(2-phenoxypropanoylamino)phenoxy]acetic acid
CID 2898320

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid (CID 119224616) is 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid is CC(Oc1cccc(C(C)C)c1)C(=O)Nc1ccc(CC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid?
The InChIKey is KQRXROILMFUJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)17-5-4-6-19(12-17)29-15(3)22(28)24-18-9-7-16(8-10-18)11-20(25)23-13-21(26)27/h4-10,12,14-15H,11,13H2,1-3H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid?
2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119224616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).