N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide

C22H31N3O6S — CID 175053344

IUPACN-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)cc1)[C@H](O)NO
InChIInChI=1S/C22H31N3O6S/c1-22(2,23)19(21(27)25-28)24-20(26)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-13-4-14-32(3,29)30/h5-12,19,21,25,27-28H,4,13-14,23H2,1-3H3,(H,24,26)/t19-,21+/m1/s1
InChIKeyKUTFNOODXQTOFB-CTNGQTDRSA-N
MW465.57 g/mol
LogP1.30
Rot. Bonds11

About N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide

N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide (PubChem CID 175053344) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide
PubChem CID175053344
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC NameN-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)cc1)[C@H](O)NO
InChIInChI=1S/C22H31N3O6S/c1-22(2,23)19(21(27)25-28)24-20(26)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-13-4-14-32(3,29)30/h5-12,19,21,25,27-28H,4,13-14,23H2,1-3H3,(H,24,26)/t19-,21+/m1/s1
InChIKeyKUTFNOODXQTOFB-CTNGQTDRSA-N
XLogP1.30
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate
CID 175053137
4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 4274925
4-[4-(3-chloropropoxy)phenyl]-N-propan-2-ylbenzamide
CID 18354763
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid
CID 170211568
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
N-(2-acetamidoethyl)-N'-hydroxy-2-[[4-[4-(2-hydroxyethoxy)phenyl]benzoyl]amino]propanediamide
CID 89413177
4-(4-tert-butylphenoxy)butanamide
CID 82041345
4-butoxy-N-tert-butylbenzamide
CID 60643031

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide?
The IUPAC name of N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide (CID 175053344) is N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide.
What is the SMILES notation for N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide?
The canonical SMILES for N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)cc1)[C@H](O)NO.
What is the InChIKey of N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide?
The InChIKey is KUTFNOODXQTOFB-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-22(2,23)19(21(27)25-28)24-20(26)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-13-4-14-32(3,29)30/h5-12,19,21,25,27-28H,4,13-14,23H2,1-3H3,(H,24,26)/t19-,21+/m1/s1.
What are the key properties of N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide?
N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide has a molecular weight of 465.57 g/mol, XLogP of 1.30, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide is sourced from PubChem (CID 175053344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).