(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

C16H25N3O3 — CID 127040559

IUPAC(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1C
InChIInChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyOPDKYCNMBLFHGN-AWEZNQCLSA-N
MW307.39 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (PubChem CID 127040559) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
PubChem CID127040559
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1C
InChIInChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyOPDKYCNMBLFHGN-AWEZNQCLSA-N
XLogP2.02
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (CID 127040559) is (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1C.
What is the InChIKey of (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The InChIKey is OPDKYCNMBLFHGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide has a molecular weight of 307.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 127040559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).