(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide

C20H27N3O5S — CID 24956229

IUPAC(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)21-19(20(24)22-25)13-23(29(4,26)27)16-7-11-18(12-8-16)28-17-9-5-15(3)6-10-17/h5-12,14,19,21,25H,13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyYMEMYNPRLJHTGN-IBGZPJMESA-N
MW421.52 g/mol
LogP2.43
Rot. Bonds9

About (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide

(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide (PubChem CID 24956229) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide
PubChem CID24956229
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)21-19(20(24)22-25)13-23(29(4,26)27)16-7-11-18(12-8-16)28-17-9-5-15(3)6-10-17/h5-12,14,19,21,25H,13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyYMEMYNPRLJHTGN-IBGZPJMESA-N
XLogP2.43
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide?
The IUPAC name of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide (CID 24956229) is (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide is Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide?
The InChIKey is YMEMYNPRLJHTGN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-14(2)21-19(20(24)22-25)13-23(29(4,26)27)16-7-11-18(12-8-16)28-17-9-5-15(3)6-10-17/h5-12,14,19,21,25H,13H2,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide?
(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide has a molecular weight of 421.52 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 24956229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).