[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C27H35N3O6 — CID 27925113

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C27H35N3O6/c1-16(2)24(30-25(33)18-8-10-19(11-9-18)27(4,5)6)26(34)36-15-23(32)29-21-14-20(28-17(3)31)12-13-22(21)35-7/h8-14,16,24H,15H2,1-7H3,(H,28,31)(H,29,32)(H,30,33)/t24-/m0/s1
InChIKeyWTKNCOBKZLSMQC-DEOSSOPVSA-N
MW497.59 g/mol
LogP3.89
Rot. Bonds9

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 27925113) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID27925113
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C27H35N3O6/c1-16(2)24(30-25(33)18-8-10-19(11-9-18)27(4,5)6)26(34)36-15-23(32)29-21-14-20(28-17(3)31)12-13-22(21)35-7/h8-14,16,24H,15H2,1-7H3,(H,28,31)(H,29,32)(H,30,33)/t24-/m0/s1
InChIKeyWTKNCOBKZLSMQC-DEOSSOPVSA-N
XLogP3.89
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]acetamide
CID 9129845
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 55305855
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210213
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4846237
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3557766
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4266452
[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
N-(5-acetamido-2-methoxyphenyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 8510112

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 27925113) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is WTKNCOBKZLSMQC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-16(2)24(30-25(33)18-8-10-19(11-9-18)27(4,5)6)26(34)36-15-23(32)29-21-14-20(28-17(3)31)12-13-22(21)35-7/h8-14,16,24H,15H2,1-7H3,(H,28,31)(H,29,32)(H,30,33)/t24-/m0/s1.
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 497.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 27925113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).