ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate

C24H28N2O4 — CID 34168651

IUPACethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)cc1
InChIInChI=1S/C24H28N2O4/c1-5-30-21(27)14-11-18-9-12-20(13-10-18)25-24(29)22(16(2)3)26-23(28)19-8-6-7-17(4)15-19/h6-16,22H,5H2,1-4H3,(H,25,29)(H,26,28)/b14-11+/t22-/m0/s1
InChIKeyALNVLSYVZPTWLQ-FZNBYNMYSA-N
MW408.50 g/mol
LogP3.96
Rot. Bonds8

About ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate (PubChem CID 34168651) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
PubChem CID34168651
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)cc1
InChIInChI=1S/C24H28N2O4/c1-5-30-21(27)14-11-18-9-12-20(13-10-18)25-24(29)22(16(2)3)26-23(28)19-8-6-7-17(4)15-19/h6-16,22H,5H2,1-4H3,(H,25,29)(H,26,28)/b14-11+/t22-/m0/s1
InChIKeyALNVLSYVZPTWLQ-FZNBYNMYSA-N
XLogP3.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid
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S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529844
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46553767
N-[1-[3-(diethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
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2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate
CID 42923418
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate (CID 34168651) is ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate?
The InChIKey is ALNVLSYVZPTWLQ-FZNBYNMYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-30-21(27)14-11-18-9-12-20(13-10-18)25-24(29)22(16(2)3)26-23(28)19-8-6-7-17(4)15-19/h6-16,22H,5H2,1-4H3,(H,25,29)(H,26,28)/b14-11+/t22-/m0/s1.
What are the key properties of ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 34168651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).