sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate

C6H13N4NaO2S — CID 175880055

IUPACsodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate
SMILESNC(N)=NCCC[C@H](NS)C(=O)[O-].[Na+]
InChIInChI=1S/C6H14N4O2S.Na/c7-6(8)9-3-1-2-4(10-13)5(11)12;/h4,10,13H,1-3H2,(H,11,12)(H4,7,8,9);/q;+1/p-1/t4-;/m0./s1
InChIKeyNIMWUBBNVXKARJ-WCCKRBBISA-M
MW228.25 g/mol
LogP-5.40
Rot. Bonds6

About sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate

sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate (PubChem CID 175880055) has the molecular formula C6H13N4NaO2S and a molecular weight of 228.25 g/mol. Its IUPAC name is sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate.

Molecular Properties

Compound Namesodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate
PubChem CID175880055
Molecular FormulaC6H13N4NaO2S
Molecular Weight228.25 g/mol
Exact Mass228.07
IUPAC Namesodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate
SMILESNC(N)=NCCC[C@H](NS)C(=O)[O-].[Na+]
InChIInChI=1S/C6H14N4O2S.Na/c7-6(8)9-3-1-2-4(10-13)5(11)12;/h4,10,13H,1-3H2,(H,11,12)(H4,7,8,9);/q;+1/p-1/t4-;/m0./s1
InChIKeyNIMWUBBNVXKARJ-WCCKRBBISA-M
XLogP-5.40
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-5.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate
CID 170987998
sodium (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 23693954
5-(diaminomethylideneamino)-2-hydroxy-N-sulfanylpentanamide
CID 91357569
2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate
CID 159013007
sodium (2S)-5-amino-5-oxo-2-(sulfanylamino)pentanoate
CID 172718737
silver (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 22982496
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoate);cobalt(2+)
CID 87871094
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
lithium 2-amino-5-(diaminomethylideneamino)pentanoate
CID 23698044
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate?
The IUPAC name of sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate (CID 175880055) is sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate.
What is the SMILES notation for sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate?
The canonical SMILES for sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate is NC(N)=NCCC[C@H](NS)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate?
The InChIKey is NIMWUBBNVXKARJ-WCCKRBBISA-M. The full InChI is InChI=1S/C6H14N4O2S.Na/c7-6(8)9-3-1-2-4(10-13)5(11)12;/h4,10,13H,1-3H2,(H,11,12)(H4,7,8,9);/q;+1/p-1/t4-;/m0./s1.
What are the key properties of sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate?
sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate has a molecular weight of 228.25 g/mol, XLogP of -5.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate is sourced from PubChem (CID 175880055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).