(2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide

C22H29N3O7S — CID 44634267

IUPAC(2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C22H29N3O7S/c1-15(2)32-25(21(22(27)24-28)13-14-23-16(3)26)33(29,30)20-11-7-18(8-12-20)17-5-9-19(31-4)10-6-17/h5-12,15,21,28H,13-14H2,1-4H3,(H,23,26)(H,24,27)/t21-/m1/s1
InChIKeyUJKKQEHHLXCTJE-OAQYLSRUSA-N
MW479.56 g/mol
LogP2.09
Rot. Bonds11

About (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide

(2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide (PubChem CID 44634267) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide.

Molecular Properties

Compound Name(2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide
PubChem CID44634267
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name(2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C22H29N3O7S/c1-15(2)32-25(21(22(27)24-28)13-14-23-16(3)26)33(29,30)20-11-7-18(8-12-20)17-5-9-19(31-4)10-6-17/h5-12,15,21,28H,13-14H2,1-4H3,(H,23,26)(H,24,27)/t21-/m1/s1
InChIKeyUJKKQEHHLXCTJE-OAQYLSRUSA-N
XLogP2.09
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

{(R)-3-[(Biphenyl-4-sulfonyl)-isopropoxy-amino]-3-hydroxycarbamoyl-propyl}-carbamic acid benzyl ester
CID 11261246
(2R)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]-4-[(2-phenylacetyl)amino]butanamide
CID 25102197
N'-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2R)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonyl-amino]propyl]-N-methyl-butanediamide
CID 15947685
2-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2496330
1-(4-Methoxy-benzenesulfonyl)-4-phenethylamino-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10502172
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 24878707
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 24879501
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 44581997
benzyl N-[(3S)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate
CID 168271201
(2R,3S)-4-Acetyl-3-methyl-1-[4-(2-methyl-benzyloxy)-benzenesulfonyl]-piperazine-2-carboxylic acid hydroxyamide
CID 9804342
(2R,3S)-1-(4-Benzyloxy-benzenesulfonyl)-3-methyl-piperazine-2-carboxylic acid hydroxyamide
CID 44339402
(2R,3S)-3-Methyl-1-[4-(2-methyl-benzyloxy)-benzenesulfonyl]-piperazine-2-carboxylic acid hydroxyamide
CID 44339571

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
The IUPAC name of (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide (CID 44634267) is (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide.
What is the SMILES notation for (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
The canonical SMILES for (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide is COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1.
What is the InChIKey of (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
The InChIKey is UJKKQEHHLXCTJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-15(2)32-25(21(22(27)24-28)13-14-23-16(3)26)33(29,30)20-11-7-18(8-12-20)17-5-9-19(31-4)10-6-17/h5-12,15,21,28H,13-14H2,1-4H3,(H,23,26)(H,24,27)/t21-/m1/s1.
What are the key properties of (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
(2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide has a molecular weight of 479.56 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetamido-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide is sourced from PubChem (CID 44634267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).