sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate

C5H8NNaO3S — CID 76968776

IUPACsodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate
SMILESC[C@@H](S)C(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-3(10)5(9)6-2-4(7)8;/h3,10H,2H2,1H3,(H,6,9)(H,7,8);/q;+1/p-1/t3-;/m1./s1
InChIKeyBKHJWWRUVITKEE-AENDTGMFSA-M
MW185.18 g/mol
LogP-4.83
Rot. Bonds3

About sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate

sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate (PubChem CID 76968776) has the molecular formula C5H8NNaO3S and a molecular weight of 185.18 g/mol. Its IUPAC name is sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate
PubChem CID76968776
Molecular FormulaC5H8NNaO3S
Molecular Weight185.18 g/mol
Exact Mass185.01
IUPAC Namesodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate
SMILESC[C@@H](S)C(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-3(10)5(9)6-2-4(7)8;/h3,10H,2H2,1H3,(H,6,9)(H,7,8);/q;+1/p-1/t3-;/m1./s1
InChIKeyBKHJWWRUVITKEE-AENDTGMFSA-M
XLogP-4.83
TPSA69.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-4.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate
CID 124677164
ethane;(2R)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylpropanamide
CID 145330870
propan-2-yl 2-(2-sulfanylpropanoylamino)acetate
CID 86138159
sodium 2-(2-sulfosulfanylpropanoylamino)acetate
CID 23681633
N-[2-(2-aminoethylamino)-2-oxoethyl]-2-sulfanylpropanamide
CID 131862944
2-[2-[(2-azaniumylacetyl)amino]propanoylamino]acetate
CID 23278182
sodium 2-(carboxyamino)acetate
CID 58758121
2-acetamidoacetate;chromium(3+)
CID 161474806
N-but-3-enyl-2-sulfanylpropanamide
CID 107035126
N-(2-methoxypropyl)-2-sulfanylpropanamide
CID 107036659
2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid
CID 45040535

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate?
The IUPAC name of sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate (CID 76968776) is sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate?
The canonical SMILES for sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate is C[C@@H](S)C(=O)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate?
The InChIKey is BKHJWWRUVITKEE-AENDTGMFSA-M. The full InChI is InChI=1S/C5H9NO3S.Na/c1-3(10)5(9)6-2-4(7)8;/h3,10H,2H2,1H3,(H,6,9)(H,7,8);/q;+1/p-1/t3-;/m1./s1.
What are the key properties of sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate?
sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate has a molecular weight of 185.18 g/mol, XLogP of -4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 76968776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).