CID 46936678

C10H13N4O5S — CID 46936678

IUPAC—
SMILESC[C@](Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[S](=O)=O
InChIInChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
InChIKeyJUNWSLGCXPTCAU-QZWDGIGVSA-N
MW301.30 g/mol
LogP-1.33
Rot. Bonds8

About CID 46936678

CID 46936678 (PubChem CID 46936678) has the molecular formula C10H13N4O5S and a molecular weight of 301.30 g/mol.

Molecular Properties

Compound NameCID 46936678
PubChem CID46936678
Molecular FormulaC10H13N4O5S
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name—
SMILESC[C@](Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[S](=O)=O
InChIInChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
InChIKeyJUNWSLGCXPTCAU-QZWDGIGVSA-N
XLogP-1.33
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-2-[[(Z)-3-oxoprop-1-enyl]amino]-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 6914368
(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 50904887
(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 155888287
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 115348128
(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 134483230
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508
(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 81453562
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474623
triazol-1-ylmethyl 2,2-dimethylpropanoate
CID 142289422
N-propan-2-yl-2-(triazol-1-yl)acetamide
CID 79807214

Frequently Asked Questions

What is the IUPAC name of CID 46936678?
The IUPAC name of CID 46936678 (CID 46936678) is not available.
What is the SMILES notation for CID 46936678?
The canonical SMILES for CID 46936678 is C[C@](Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[S](=O)=O.
What is the InChIKey of CID 46936678?
The InChIKey is JUNWSLGCXPTCAU-QZWDGIGVSA-N. The full InChI is InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1.
What are the key properties of CID 46936678?
CID 46936678 has a molecular weight of 301.30 g/mol, XLogP of -1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46936678 is sourced from PubChem (CID 46936678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).