4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide

C23H27N3O4S — CID 10252765

IUPAC4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1
InChIInChI=1S/C23H27N3O4S/c27-21(14-13-18-8-3-1-4-9-18)25-20(17-31-15-7-12-22(28)26-30)23(29)24-16-19-10-5-2-6-11-19/h1-6,8-11,13-14,20,30H,7,12,15-17H2,(H,24,29)(H,25,27)(H,26,28)/b14-13+/t20-/m0/s1
InChIKeyWMXNLSSRAIKLIZ-AIGDTVQASA-N
MW441.55 g/mol
LogP2.52
Rot. Bonds12

About 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide

4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide (PubChem CID 10252765) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide
PubChem CID10252765
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1
InChIInChI=1S/C23H27N3O4S/c27-21(14-13-18-8-3-1-4-9-18)25-20(17-31-15-7-12-22(28)26-30)23(29)24-16-19-10-5-2-6-11-19/h1-6,8-11,13-14,20,30H,7,12,15-17H2,(H,24,29)(H,25,27)(H,26,28)/b14-13+/t20-/m0/s1
InChIKeyWMXNLSSRAIKLIZ-AIGDTVQASA-N
XLogP2.52
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide?
The IUPAC name of 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide (CID 10252765) is 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide.
What is the SMILES notation for 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide?
The canonical SMILES for 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide is O=C(/C=C/c1ccccc1)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1.
What is the InChIKey of 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide?
The InChIKey is WMXNLSSRAIKLIZ-AIGDTVQASA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-21(14-13-18-8-3-1-4-9-18)25-20(17-31-15-7-12-22(28)26-30)23(29)24-16-19-10-5-2-6-11-19/h1-6,8-11,13-14,20,30H,7,12,15-17H2,(H,24,29)(H,25,27)(H,26,28)/b14-13+/t20-/m0/s1.
What are the key properties of 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide?
4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide has a molecular weight of 441.55 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide is sourced from PubChem (CID 10252765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).