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

C31H34N2O6 — CID 67306972

IUPAC(2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)c(OC)c2)cc1
InChIInChI=1S/C31H34N2O6/c1-5-6-15-39-24-12-9-20(10-13-24)29(34)32-23-11-14-25(27(17-23)38-4)21-7-8-22-18-33(30(35)26(22)16-21)28(19(2)3)31(36)37/h7-14,16-17,19,28H,5-6,15,18H2,1-4H3,(H,32,34)(H,36,37)/t28-/m0/s1
InChIKeyOIKVESCQEIUQMH-NDEPHWFRSA-N
MW530.62 g/mol
LogP5.86
Rot. Bonds11

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

(2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306972) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67306972
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name(2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)c(OC)c2)cc1
InChIInChI=1S/C31H34N2O6/c1-5-6-15-39-24-12-9-20(10-13-24)29(34)32-23-11-14-25(27(17-23)38-4)21-7-8-22-18-33(30(35)26(22)16-21)28(19(2)3)31(36)37/h7-14,16-17,19,28H,5-6,15,18H2,1-4H3,(H,32,34)(H,36,37)/t28-/m0/s1
InChIKeyOIKVESCQEIUQMH-NDEPHWFRSA-N
XLogP5.86
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307004
(2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307584
3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307027
(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306030
2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 70975248
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307693
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 53303741
methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
CID 67306796
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67308322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306972) is (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)c(OC)c2)cc1.
What is the InChIKey of (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is OIKVESCQEIUQMH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-5-6-15-39-24-12-9-20(10-13-24)29(34)32-23-11-14-25(27(17-23)38-4)21-7-8-22-18-33(30(35)26(22)16-21)28(19(2)3)31(36)37/h7-14,16-17,19,28H,5-6,15,18H2,1-4H3,(H,32,34)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
(2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 530.62 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).