sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate

C6H11N4NaO3 — CID 142705346

IUPACsodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate
SMILES[2H]N/C(N)=N/[C@@H](CCC(N)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12N4O3.Na/c7-4(11)2-1-3(5(12)13)10-6(8)9;/h3H,1-2H2,(H2,7,11)(H,12,13)(H4,8,9,10);/q;+1/p-1/t3-;/m0./s1/i/hD
InChIKeyMCMJBZHQUNKHPZ-IZUYKNDDSA-M
MW211.18 g/mol
LogP-6.35
Rot. Bonds5

About sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate

sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate (PubChem CID 142705346) has the molecular formula C6H11N4NaO3 and a molecular weight of 211.18 g/mol. Its IUPAC name is sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate.

Molecular Properties

Compound Namesodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate
PubChem CID142705346
Molecular FormulaC6H11N4NaO3
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namesodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate
SMILES[2H]N/C(N)=N/[C@@H](CCC(N)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12N4O3.Na/c7-4(11)2-1-3(5(12)13)10-6(8)9;/h3H,1-2H2,(H2,7,11)(H,12,13)(H4,8,9,10);/q;+1/p-1/t3-;/m0./s1/i/hD
InChIKeyMCMJBZHQUNKHPZ-IZUYKNDDSA-M
XLogP-6.35
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-6.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (2S)-5-amino-2-(diaminomethylideneamino)-5-oxopentanoate
CID 142705344
dipotassium;2-(diaminomethylideneamino)butanedioate
CID 169227239
sodium (2S)-5-amino-5-oxo-2-(sulfanylamino)pentanoate
CID 172718737
(2S)-5-amino-5-oxo-2-thionitrosopentanoic acid
CID 54554923
(2S)-5-amino-2-(dideuterioamino)-5-oxopentanoic acid
CID 175722488
sodium (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 23693954
sodium;(2S)-2,5-diamino-5-oxopentanoic acid;2-oxopropanoate
CID 87359463
(4S)-4-amino-5,5-dimethylhexanamide
CID 171725194
2-hydroxypentanediamide
CID 559184
disodium bis(8-amino-8-oxooctanoate)
CID 158637800
5-amino-2-(3-amino-3-oxopropyl)-5-oxopentanoic acid
CID 100986466
(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 6993253

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate?
The IUPAC name of sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate (CID 142705346) is sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate.
What is the SMILES notation for sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate?
The canonical SMILES for sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate is [2H]N/C(N)=N/[C@@H](CCC(N)=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate?
The InChIKey is MCMJBZHQUNKHPZ-IZUYKNDDSA-M. The full InChI is InChI=1S/C6H12N4O3.Na/c7-4(11)2-1-3(5(12)13)10-6(8)9;/h3H,1-2H2,(H2,7,11)(H,12,13)(H4,8,9,10);/q;+1/p-1/t3-;/m0./s1/i/hD.
What are the key properties of sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate?
sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate has a molecular weight of 211.18 g/mol, XLogP of -6.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-5-amino-2-[[amino-(deuterioamino)methylidene]amino]-5-oxopentanoate is sourced from PubChem (CID 142705346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).