methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate

C15H17N3O5S2 — CID 87673885

IUPACmethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate
SMILESCOC(=O)C(NC(=O)CSc1nc2ccccc2o1)C(C)(C)SN=O
InChIInChI=1S/C15H17N3O5S2/c1-15(2,25-18-21)12(13(20)22-3)17-11(19)8-24-14-16-9-6-4-5-7-10(9)23-14/h4-7,12H,8H2,1-3H3,(H,17,19)
InChIKeyAPHUQTSAROJIAH-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.77
Rot. Bonds8

About methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate

methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate (PubChem CID 87673885) has the molecular formula C15H17N3O5S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate
PubChem CID87673885
Molecular FormulaC15H17N3O5S2
Molecular Weight383.45 g/mol
Exact Mass383.06
IUPAC Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate
SMILESCOC(=O)C(NC(=O)CSc1nc2ccccc2o1)C(C)(C)SN=O
InChIInChI=1S/C15H17N3O5S2/c1-15(2,25-18-21)12(13(20)22-3)17-11(19)8-24-14-16-9-6-4-5-7-10(9)23-14/h4-7,12H,8H2,1-3H3,(H,17,19)
InChIKeyAPHUQTSAROJIAH-UHFFFAOYSA-N
XLogP2.77
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716324
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
CID 9471387
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822444
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9006398
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate?
The IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate (CID 87673885) is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate is COC(=O)C(NC(=O)CSc1nc2ccccc2o1)C(C)(C)SN=O.
What is the InChIKey of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate?
The InChIKey is APHUQTSAROJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S2/c1-15(2,25-18-21)12(13(20)22-3)17-11(19)8-24-14-16-9-6-4-5-7-10(9)23-14/h4-7,12H,8H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate?
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate has a molecular weight of 383.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate is sourced from PubChem (CID 87673885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).