sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate

C5H10NNaO4 — CID 141052836

IUPACsodium (2S)-2-(2,2-dihydroxyethylamino)propanoate
SMILESC[C@H](NCC(O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO4.Na/c1-3(5(9)10)6-2-4(7)8;/h3-4,6-8H,2H2,1H3,(H,9,10);/q;+1/p-1/t3-;/m0./s1
InChIKeyVCWWSFCZCPDICG-DFWYDOINSA-M
MW171.13 g/mol
LogP-5.97
Rot. Bonds4

About sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate

sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate (PubChem CID 141052836) has the molecular formula C5H10NNaO4 and a molecular weight of 171.13 g/mol. Its IUPAC name is sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(2,2-dihydroxyethylamino)propanoate
PubChem CID141052836
Molecular FormulaC5H10NNaO4
Molecular Weight171.13 g/mol
Exact Mass171.05
IUPAC Namesodium (2S)-2-(2,2-dihydroxyethylamino)propanoate
SMILESC[C@H](NCC(O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO4.Na/c1-3(5(9)10)6-2-4(7)8;/h3-4,6-8H,2H2,1H3,(H,9,10);/q;+1/p-1/t3-;/m0./s1
InChIKeyVCWWSFCZCPDICG-DFWYDOINSA-M
XLogP-5.97
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-5.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,2-dihydroxyethylamino)propanoate
CID 150482479
disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
CID 139890235
sodium 2-(hydroxyamino)propanoate
CID 23713376
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
2-(1-carboxylatoethylamino)-3-hydroxybutanedioate
CID 144600061
sodium;pentakis(2-hydroxypropanoate);thorium(4+)
CID 159864305
calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284206
2-(2-hydroxypropylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43389372
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
disodium;(2S)-2-[bis(1-hydroxyethyl)amino]butanedioate
CID 87962220
(3R)-3-[(3-methyl-2-propan-2-ylbutyl)amino]butan-2-one
CID 58693175
(2S)-2-acetamidopropanoate
CID 6926438

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate?
The IUPAC name of sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate (CID 141052836) is sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate.
What is the SMILES notation for sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate?
The canonical SMILES for sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate is C[C@H](NCC(O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate?
The InChIKey is VCWWSFCZCPDICG-DFWYDOINSA-M. The full InChI is InChI=1S/C5H11NO4.Na/c1-3(5(9)10)6-2-4(7)8;/h3-4,6-8H,2H2,1H3,(H,9,10);/q;+1/p-1/t3-;/m0./s1.
What are the key properties of sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate?
sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate has a molecular weight of 171.13 g/mol, XLogP of -5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate is sourced from PubChem (CID 141052836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).