[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate

C30H33NO5 — CID 58546052

IUPAC[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)=O)cc2)cc1
InChIInChI=1S/C30H33NO5/c1-6-35-25-17-11-23(12-18-25)29(34)36-26-15-7-21(8-16-26)19-27(20(2)32)31-28(33)22-9-13-24(14-10-22)30(3,4)5/h7-18,27H,6,19H2,1-5H3,(H,31,33)/t27-/m0/s1
InChIKeyQOKIZPALDOGDJP-MHZLTWQESA-N
MW487.60 g/mol
LogP5.53
Rot. Bonds9

About [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate

[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate (PubChem CID 58546052) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate
PubChem CID58546052
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)=O)cc2)cc1
InChIInChI=1S/C30H33NO5/c1-6-35-25-17-11-23(12-18-25)29(34)36-26-15-7-21(8-16-26)19-27(20(2)32)31-28(33)22-9-13-24(14-10-22)30(3,4)5/h7-18,27H,6,19H2,1-5H3,(H,31,33)/t27-/m0/s1
InChIKeyQOKIZPALDOGDJP-MHZLTWQESA-N
XLogP5.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate
CID 58546053
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid
CID 58545798
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
[4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545598

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate (CID 58546052) is [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)=O)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate?
The InChIKey is QOKIZPALDOGDJP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33NO5/c1-6-35-25-17-11-23(12-18-25)29(34)36-26-15-7-21(8-16-26)19-27(20(2)32)31-28(33)22-9-13-24(14-10-22)30(3,4)5/h7-18,27H,6,19H2,1-5H3,(H,31,33)/t27-/m0/s1.
What are the key properties of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate?
[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate has a molecular weight of 487.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 58546052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).