N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide

C23H29N3O4 — CID 11090905

IUPACN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NO
InChIInChI=1S/C23H29N3O4/c27-21(15-9-1-2-10-16-22(28)26-30)25-20(17-18-11-5-3-6-12-18)23(29)24-19-13-7-4-8-14-19/h3-8,11-14,20,30H,1-2,9-10,15-17H2,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyMYDIZQGFKIWIFT-FQEVSTJZSA-N
MW411.50 g/mol
LogP3.20
Rot. Bonds12

About N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide

N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide (PubChem CID 11090905) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
PubChem CID11090905
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NO
InChIInChI=1S/C23H29N3O4/c27-21(15-9-1-2-10-16-22(28)26-30)25-20(17-18-11-5-3-6-12-18)23(29)24-19-13-7-4-8-14-19/h3-8,11-14,20,30H,1-2,9-10,15-17H2,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyMYDIZQGFKIWIFT-FQEVSTJZSA-N
XLogP3.20
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide (CID 11090905) is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NO.
What is the InChIKey of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
The InChIKey is MYDIZQGFKIWIFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O4/c27-21(15-9-1-2-10-16-22(28)26-30)25-20(17-18-11-5-3-6-12-18)23(29)24-19-13-7-4-8-14-19/h3-8,11-14,20,30H,1-2,9-10,15-17H2,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide has a molecular weight of 411.50 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 11090905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).