(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C28H28N2O5 — CID 67308447

IUPAC(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCOc1ccccc1C(=O)Nc1ccc(-c2ccc3c(c2)C(=O)N([C@H](C(=O)O)C(C)C)C3)cc1
InChIInChI=1S/C28H28N2O5/c1-4-35-24-8-6-5-7-22(24)26(31)29-21-13-11-18(12-14-21)19-9-10-20-16-30(27(32)23(20)15-19)25(17(2)3)28(33)34/h5-15,17,25H,4,16H2,1-3H3,(H,29,31)(H,33,34)/t25-/m0/s1
InChIKeyDHMGJHPKCNYGNW-VWLOTQADSA-N
MW472.54 g/mol
LogP5.07
Rot. Bonds8

About (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67308447) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67308447
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCOc1ccccc1C(=O)Nc1ccc(-c2ccc3c(c2)C(=O)N([C@H](C(=O)O)C(C)C)C3)cc1
InChIInChI=1S/C28H28N2O5/c1-4-35-24-8-6-5-7-22(24)26(31)29-21-13-11-18(12-14-21)19-9-10-20-16-30(27(32)23(20)15-19)25(17(2)3)28(33)34/h5-15,17,25H,4,16H2,1-3H3,(H,29,31)(H,33,34)/t25-/m0/s1
InChIKeyDHMGJHPKCNYGNW-VWLOTQADSA-N
XLogP5.07
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285
3-methyl-2-[3-oxo-5-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid
CID 89154517
(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 70975320
methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 67307365
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
(2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67305919
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67306447
3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67308322
2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67308447) is (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CCOc1ccccc1C(=O)Nc1ccc(-c2ccc3c(c2)C(=O)N([C@H](C(=O)O)C(C)C)C3)cc1.
What is the InChIKey of (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is DHMGJHPKCNYGNW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-4-35-24-8-6-5-7-22(24)26(31)29-21-13-11-18(12-14-21)19-9-10-20-16-30(27(32)23(20)15-19)25(17(2)3)28(33)34/h5-15,17,25H,4,16H2,1-3H3,(H,29,31)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 472.54 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67308447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).