(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid

C7H10N2O2S — CID 88979266

IUPAC(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid
SMILESNC(=S)CC#CC[C@H](N)C(=O)O
InChIInChI=1S/C7H10N2O2S/c8-5(7(10)11)3-1-2-4-6(9)12/h5H,3-4,8H2,(H2,9,12)(H,10,11)/t5-/m0/s1
InChIKeyCAMMEOTVRNODMF-YFKPBYRVSA-N
MW186.24 g/mol
LogP-0.53
Rot. Bonds3

About (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid

(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid (PubChem CID 88979266) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid
PubChem CID88979266
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid
SMILESNC(=S)CC#CC[C@H](N)C(=O)O
InChIInChI=1S/C7H10N2O2S/c8-5(7(10)11)3-1-2-4-6(9)12/h5H,3-4,8H2,(H2,9,12)(H,10,11)/t5-/m0/s1
InChIKeyCAMMEOTVRNODMF-YFKPBYRVSA-N
XLogP-0.53
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminohept-4-ynoic acid
CID 129155198
2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid
CID 10130401
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
bis(2,4-diamino-4-oxobutanoic acid);palladium
CID 3531876
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-aminopentanedioic acid;thiourea
CID 87523722
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-aminopentanedioic acid;carbamodithioic acid
CID 174888864
2-amino-3-hydroxypropanoic acid;urea
CID 90283765

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid?
The IUPAC name of (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid (CID 88979266) is (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid.
What is the SMILES notation for (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid?
The canonical SMILES for (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid is NC(=S)CC#CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid?
The InChIKey is CAMMEOTVRNODMF-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N2O2S/c8-5(7(10)11)3-1-2-4-6(9)12/h5H,3-4,8H2,(H2,9,12)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid?
(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid has a molecular weight of 186.24 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid is sourced from PubChem (CID 88979266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).