(2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid

C8H11N5O5S — CID 107829375

IUPAC(2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C8H11N5O5S/c1-18-5(14)3-2-4(6(15)16)9-7(17)10-8-11-12-13-19-8/h4H,2-3H2,1H3,(H,15,16)(H2,9,10,11,13,17)/t4-/m0/s1
InChIKeyIFLGDMOYERTSCP-BYPYZUCNSA-N
MW289.27 g/mol
LogP-0.54
Rot. Bonds6

About (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid

(2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid (PubChem CID 107829375) has the molecular formula C8H11N5O5S and a molecular weight of 289.27 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid
PubChem CID107829375
Molecular FormulaC8H11N5O5S
Molecular Weight289.27 g/mol
Exact Mass289.05
IUPAC Name(2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C8H11N5O5S/c1-18-5(14)3-2-4(6(15)16)9-7(17)10-8-11-12-13-19-8/h4H,2-3H2,1H3,(H,15,16)(H2,9,10,11,13,17)/t4-/m0/s1
InChIKeyIFLGDMOYERTSCP-BYPYZUCNSA-N
XLogP-0.54
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid
CID 104983028
4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
CID 114920770
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107265677
(2R)-5-methoxy-5-oxo-2-(thiadiazol-5-ylcarbamoylamino)pentanoic acid
CID 107829369
(2S)-5-methoxy-2-[(2-methyltetrazol-5-yl)carbamoylamino]-5-oxopentanoic acid
CID 107828539
(2S)-5-methoxy-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxopentanoic acid
CID 107820329
(2R)-5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 107826218
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005417
(2S)-5-methoxy-5-oxo-2-[(5-oxopyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107820415
(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107829412
(2S)-5-methoxy-2-[(6-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107265688
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid (CID 107829375) is (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid is COC(=O)CC[C@H](NC(=O)Nc1nnns1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid?
The InChIKey is IFLGDMOYERTSCP-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11N5O5S/c1-18-5(14)3-2-4(6(15)16)9-7(17)10-8-11-12-13-19-8/h4H,2-3H2,1H3,(H,15,16)(H2,9,10,11,13,17)/t4-/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid?
(2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid has a molecular weight of 289.27 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107829375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).