sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate

C7H13N2NaO3 — CID 100986811

IUPACsodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate
SMILESCC(C)[C@H](/N=C(\[O-])CN)C(=O)O.[Na+]
InChIInChI=1S/C7H14N2O3.Na/c1-4(2)6(7(11)12)9-5(10)3-8;/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-1/t6-;/m0./s1
InChIKeyNDVGZEPRKJRIPG-RGMNGODLSA-M
MW196.18 g/mol
LogP-4.18
Rot. Bonds4

About sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate

sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate (PubChem CID 100986811) has the molecular formula C7H13N2NaO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate.

Molecular Properties

Compound Namesodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate
PubChem CID100986811
Molecular FormulaC7H13N2NaO3
Molecular Weight196.18 g/mol
Exact Mass196.08
IUPAC Namesodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate
SMILESCC(C)[C@H](/N=C(\[O-])CN)C(=O)O.[Na+]
InChIInChI=1S/C7H14N2O3.Na/c1-4(2)6(7(11)12)9-5(10)3-8;/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-1/t6-;/m0./s1
InChIKeyNDVGZEPRKJRIPG-RGMNGODLSA-M
XLogP-4.18
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-4.18
H-Bond Donors ≤ 52
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

(2S)-3-methyl-2-(methylideneamino)butanoic acid
CID 55300998
2-aminoacetic acid;ethane-1,2-diamine;2-hydroxypropanoic acid
CID 174737478
trisodium;2-aminoacetate;diacetate
CID 20975811
sodium;2-aminoacetate;methanol
CID 175901893
sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate
CID 101482569
sodium;2-aminopropanoic acid;acetate
CID 159185216
tris(2-aminoacetate);propan-2-olate;titanium(4+)
CID 138401384
4-amino-2-fluoro-3-methylbutanoic acid
CID 138987586
3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid
CID 91311364
disodium;2-aminoacetic acid;hydrogen carbonate;hydroxide
CID 174055066
2,3-diaminopropanoic acid
CID 160927094
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;hydrochloride
CID 159922331

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate?
The IUPAC name of sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate (CID 100986811) is sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate.
What is the SMILES notation for sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate?
The canonical SMILES for sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate is CC(C)[C@H](/N=C(\[O-])CN)C(=O)O.[Na+].
What is the InChIKey of sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate?
The InChIKey is NDVGZEPRKJRIPG-RGMNGODLSA-M. The full InChI is InChI=1S/C7H14N2O3.Na/c1-4(2)6(7(11)12)9-5(10)3-8;/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-1/t6-;/m0./s1.
What are the key properties of sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate?
sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate has a molecular weight of 196.18 g/mol, XLogP of -4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate is sourced from PubChem (CID 100986811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).