(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol

C5H12N2O4S — CID 174328641

IUPAC(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
SMILESNC(=O)CC[C@H](N)C(=O)O.OS
InChIInChI=1S/C5H10N2O3.H2OS/c6-3(5(9)10)1-2-4(7)8;1-2/h3H,1-2,6H2,(H2,7,8)(H,9,10);1-2H/t3-;/m0./s1
InChIKeyJQUNHEQWFGAAHZ-DFWYDOINSA-N
MW196.23 g/mol
LogP-0.95
Rot. Bonds4

About (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol

(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol (PubChem CID 174328641) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol.

Molecular Properties

Compound Name(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
PubChem CID174328641
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
SMILESNC(=O)CC[C@H](N)C(=O)O.OS
InChIInChI=1S/C5H10N2O3.H2OS/c6-3(5(9)10)1-2-4(7)8;1-2/h3H,1-2,6H2,(H2,7,8)(H,9,10);1-2H/t3-;/m0./s1
InChIKeyJQUNHEQWFGAAHZ-DFWYDOINSA-N
XLogP-0.95
TPSA126.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-diamino-5-oxopentanoic acid
CID 738
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
2,5-diamino-5-oxopentanoic acid;oxalic acid
CID 22114581
bis(2-aminopentanedioic acid);2,5-diamino-5-oxopentanoic acid
CID 134265308
potassium;sodium;2,5-diamino-5-oxopentanoic acid;hydride
CID 175449212
(2S)-2,6-diamino-6-oxohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 160740452
(2S)-2-aminopentanedioic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 22791125

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol?
The IUPAC name of (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol (CID 174328641) is (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol.
What is the SMILES notation for (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol?
The canonical SMILES for (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol is NC(=O)CC[C@H](N)C(=O)O.OS.
What is the InChIKey of (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol?
The InChIKey is JQUNHEQWFGAAHZ-DFWYDOINSA-N. The full InChI is InChI=1S/C5H10N2O3.H2OS/c6-3(5(9)10)1-2-4(7)8;1-2/h3H,1-2,6H2,(H2,7,8)(H,9,10);1-2H/t3-;/m0./s1.
What are the key properties of (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol?
(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol has a molecular weight of 196.23 g/mol, XLogP of -0.95, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-5-oxopentanoic acid;sulfanol is sourced from PubChem (CID 174328641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).