(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide

C21H24N4O6S2 — CID 15462317

IUPAC(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
SMILESCc1cc(CSC(C)(C)[C@@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)C(=O)NO)no1
InChIInChI=1S/C21H24N4O6S2/c1-14-12-15(24-31-14)13-32-21(2,3)19(20(26)23-27)25-33(28,29)18-6-4-16(5-7-18)30-17-8-10-22-11-9-17/h4-12,19,25,27H,13H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyKSISGYBKHIXSNN-IBGZPJMESA-N
MW492.58 g/mol
LogP3.03
Rot. Bonds10

About (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide

(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide (PubChem CID 15462317) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
PubChem CID15462317
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC Name(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
SMILESCc1cc(CSC(C)(C)[C@@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)C(=O)NO)no1
InChIInChI=1S/C21H24N4O6S2/c1-14-12-15(24-31-14)13-32-21(2,3)19(20(26)23-27)25-33(28,29)18-6-4-16(5-7-18)30-17-8-10-22-11-9-17/h4-12,19,25,27H,13H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyKSISGYBKHIXSNN-IBGZPJMESA-N
XLogP3.03
TPSA143.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Launch Full Analysis

Related Compounds

2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide
CID 73087993
(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
CID 70063504
(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid
CID 57264193
(2R)-N-hydroxy-2-[(4-phenoxyphenyl)sulfonylamino]-3-pyridin-3-ylpropanamide
CID 10216362
2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide
CID 87612013
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 25049000
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
CID 87612234
(5-methyl-1,2-oxazol-3-yl)methyl 3-[(4-bromophenyl)sulfonylamino]propanoate
CID 8953156
N-(2,5-dimethoxyphenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]propanamide
CID 86931322
(2R,3S)-N,3-dihydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanamide
CID 50907085
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 67605192
(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 43034141

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
The IUPAC name of (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide (CID 15462317) is (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
The canonical SMILES for (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide is Cc1cc(CSC(C)(C)[C@@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)C(=O)NO)no1.
What is the InChIKey of (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
The InChIKey is KSISGYBKHIXSNN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-14-12-15(24-31-14)13-32-21(2,3)19(20(26)23-27)25-33(28,29)18-6-4-16(5-7-18)30-17-8-10-22-11-9-17/h4-12,19,25,27H,13H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide?
(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide has a molecular weight of 492.58 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 15462317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).