3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid

C22H28N2O3 — CID 122044525

IUPAC3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid
SMILESCC(CC(=O)Nc1ccccc1C(C)C)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H28N2O3/c1-15(2)19-9-4-5-10-20(19)24-21(25)13-16(3)23-18-8-6-7-17(14-18)11-12-22(26)27/h4-10,14-16,23H,11-13H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGUOSDQOKXJXFPX-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.66
Rot. Bonds9

About 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid

3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid (PubChem CID 122044525) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid
PubChem CID122044525
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid
SMILESCC(CC(=O)Nc1ccccc1C(C)C)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H28N2O3/c1-15(2)19-9-4-5-10-20(19)24-21(25)13-16(3)23-18-8-6-7-17(14-18)11-12-22(26)27/h4-10,14-16,23H,11-13H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGUOSDQOKXJXFPX-UHFFFAOYSA-N
XLogP4.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044483
3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044482
3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
CID 122044452
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
N,N-dimethyl-3-[3-[[2-(2-propan-2-ylanilino)acetyl]amino]phenyl]propanamide
CID 54823352
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
N-(3-acetamidophenyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108954290
(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid
CID 83194689
3-(benzylamino)-N-(2-propan-2-ylphenyl)propanamide
CID 109018986
N-(2-propan-2-ylphenyl)-3-pyridin-4-ylpropanamide
CID 110468448
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid (CID 122044525) is 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid is CC(CC(=O)Nc1ccccc1C(C)C)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid?
The InChIKey is GUOSDQOKXJXFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)19-9-4-5-10-20(19)24-21(25)13-16(3)23-18-8-6-7-17(14-18)11-12-22(26)27/h4-10,14-16,23H,11-13H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid?
3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid has a molecular weight of 368.48 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).