(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide

C25H29N3O5S — CID 24951952

IUPAC(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](N[C@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H29N3O5S/c1-18-9-13-22(14-10-18)33-23-15-11-21(12-16-23)28(34(3,31)32)17-24(25(29)27-30)26-19(2)20-7-5-4-6-8-20/h4-16,19,24,26,30H,17H2,1-3H3,(H,27,29)/t19-,24+/m1/s1
InChIKeyDMFDGAVDVQNWSQ-DVECYGJZSA-N
MW483.59 g/mol
LogP3.78
Rot. Bonds10

About (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide

(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide (PubChem CID 24951952) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide
PubChem CID24951952
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](N[C@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H29N3O5S/c1-18-9-13-22(14-10-18)33-23-15-11-21(12-16-23)28(34(3,31)32)17-24(25(29)27-30)26-19(2)20-7-5-4-6-8-20/h4-16,19,24,26,30H,17H2,1-3H3,(H,27,29)/t19-,24+/m1/s1
InChIKeyDMFDGAVDVQNWSQ-DVECYGJZSA-N
XLogP3.78
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.78
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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Related Compounds

(S)-N-hydroxy-2-(phenylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24806175
(S)-N-hydroxy-2-((S)-1-phenylethylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24951953
(S)-N-hydroxy-2-(3-methoxyphenylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24952316
(S)-2-(cis-2,6-dimethylmorpholino)-N-hydroxy-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24954798
(S)-N-hydroxy-2-(isopropylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24956229
(S)-2-(3-fluorophenylamino)-N-hydroxy-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 44447344
2-[(4-Ethoxy-phenyl)-methanesulfonyl-amino]-N-m-tolyl-acetamide
CID 1106302
(S)-N,2-dihydroxy-3-(N-(4-(p-tolyloxy)phenyl)methan-8-ylsulfonamido)propanamide
CID 24806172
(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propan-2-ylsulfonylanilino]propanamide
CID 24806173
(S)-N-hydroxy-2-morpholino-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24806176
N,2-dihydroxy-2-methyl-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 24882535
(S)-N-hydroxy-2-(isobutylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24951590

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide?
The IUPAC name of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide (CID 24951952) is (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide is Cc1ccc(Oc2ccc(N(C[C@H](N[C@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide?
The InChIKey is DMFDGAVDVQNWSQ-DVECYGJZSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-18-9-13-22(14-10-18)33-23-15-11-21(12-16-23)28(34(3,31)32)17-24(25(29)27-30)26-19(2)20-7-5-4-6-8-20/h4-16,19,24,26,30H,17H2,1-3H3,(H,27,29)/t19-,24+/m1/s1.
What are the key properties of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide?
(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-[[(1R)-1-phenylethyl]amino]propanamide has a molecular weight of 483.59 g/mol, XLogP of 3.78, 10 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-[[(1R)-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 24951952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).