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

C21H29N3O5S — CID 24951590

IUPAC(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29N3O5S/c1-15(2)13-22-20(21(25)23-26)14-24(30(4,27)28)17-7-11-19(12-8-17)29-18-9-5-16(3)6-10-18/h5-12,15,20,22,26H,13-14H2,1-4H3,(H,23,25)/t20-/m0/s1
InChIKeyNLCRRRBETNPQLX-FQEVSTJZSA-N
MW435.55 g/mol
LogP2.67
Rot. Bonds10

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

(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide (PubChem CID 24951590) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide
PubChem CID24951590
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29N3O5S/c1-15(2)13-22-20(21(25)23-26)14-24(30(4,27)28)17-7-11-19(12-8-17)29-18-9-5-16(3)6-10-18/h5-12,15,20,22,26H,13-14H2,1-4H3,(H,23,25)/t20-/m0/s1
InChIKeyNLCRRRBETNPQLX-FQEVSTJZSA-N
XLogP2.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.67
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-[(2,6-Dimethyl-phenyl)-methanesulfonyl-amino]-N-(4-methoxy-phenyl)-acetamide
CID 1108138
(2S)-2-amino-N-[4-(benzyloxy)phenyl]propanamide
CID 22690542
2-[(4-Ethoxy-phenyl)-methanesulfonyl-amino]-N-m-tolyl-acetamide
CID 1106302
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9827023
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide?
The IUPAC name of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide (CID 24951590) is (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide is Cc1ccc(Oc2ccc(N(C[C@H](NCC(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-(2-methylpropylamino)propanamide?
The InChIKey is NLCRRRBETNPQLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-15(2)13-22-20(21(25)23-26)14-24(30(4,27)28)17-7-11-19(12-8-17)29-18-9-5-16(3)6-10-18/h5-12,15,20,22,26H,13-14H2,1-4H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide?
(2S)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-2-(2-methylpropylamino)propanamide has a molecular weight of 435.55 g/mol, XLogP of 2.67, 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-(2-methylpropylamino)propanamide is sourced from PubChem (CID 24951590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).