sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate

C8H13N2NaO4 — CID 101221632

IUPACsodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate
SMILESC/C([O-])=N\[C@H](C)C(=O)N[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C8H14N2O4.Na/c1-4(9-6(3)11)7(12)10-5(2)8(13)14;/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14);/q;+1/p-1/t4-,5+;/m1./s1
InChIKeyGXAGYBMZIIJOOM-JBUOLDKXSA-M
MW224.19 g/mol
LogP-4.25
Rot. Bonds4

About sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate

sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate (PubChem CID 101221632) has the molecular formula C8H13N2NaO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate.

Molecular Properties

Compound Namesodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate
PubChem CID101221632
Molecular FormulaC8H13N2NaO4
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Namesodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate
SMILESC/C([O-])=N\[C@H](C)C(=O)N[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C8H14N2O4.Na/c1-4(9-6(3)11)7(12)10-5(2)8(13)14;/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14);/q;+1/p-1/t4-,5+;/m1./s1
InChIKeyGXAGYBMZIIJOOM-JBUOLDKXSA-M
XLogP-4.25
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-4.25
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)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate
CID 58797895
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanoic acid
CID 11063423
(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
CID 6933164
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
2-[2-(propan-2-ylamino)propanoylamino]propanoic acid
CID 178159250
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-(2-cyclopropylpropanoylamino)propanoic acid
CID 81456146
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819

Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate?
The IUPAC name of sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate (CID 101221632) is sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate.
What is the SMILES notation for sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate?
The canonical SMILES for sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate is C/C([O-])=N\[C@H](C)C(=O)N[C@@H](C)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate?
The InChIKey is GXAGYBMZIIJOOM-JBUOLDKXSA-M. The full InChI is InChI=1S/C8H14N2O4.Na/c1-4(9-6(3)11)7(12)10-5(2)8(13)14;/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14);/q;+1/p-1/t4-,5+;/m1./s1.
What are the key properties of sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate?
sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate has a molecular weight of 224.19 g/mol, XLogP of -4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate is sourced from PubChem (CID 101221632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).