[[(1S)-1-carboxyethyl]amino]methanesulfinate

C4H8NO4S- — CID 175300464

IUPAC[[(1S)-1-carboxyethyl]amino]methanesulfinate
SMILESC[C@H](NCS(=O)[O-])C(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(4(6)7)5-2-10(8)9/h3,5H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t3-/m0/s1
InChIKeyRIRFZEWQBJJMGS-VKHMYHEASA-M
MW166.18 g/mol
LogP-1.11
Rot. Bonds4

About [[(1S)-1-carboxyethyl]amino]methanesulfinate

[[(1S)-1-carboxyethyl]amino]methanesulfinate (PubChem CID 175300464) has the molecular formula C4H8NO4S- and a molecular weight of 166.18 g/mol. Its IUPAC name is [[(1S)-1-carboxyethyl]amino]methanesulfinate.

Molecular Properties

Compound Name[[(1S)-1-carboxyethyl]amino]methanesulfinate
PubChem CID175300464
Molecular FormulaC4H8NO4S-
Molecular Weight166.18 g/mol
Exact Mass166.02
IUPAC Name[[(1S)-1-carboxyethyl]amino]methanesulfinate
SMILESC[C@H](NCS(=O)[O-])C(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(4(6)7)5-2-10(8)9/h3,5H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t3-/m0/s1
InChIKeyRIRFZEWQBJJMGS-VKHMYHEASA-M
XLogP-1.11
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(ethylamino)propanoic acid;hydrochloride
CID 87428202
(2R)-2-(sulfanylmethylamino)propanoic acid
CID 54134346
2-(carboxymethylamino)propanoic acid
CID 2764308
2-(3-methylbutylamino)propanoic acid
CID 16769163
(2S)-2-(2-fluoroethylamino)propanoic acid
CID 83192654
2-(methoxymethylamino)propanoic acid
CID 22892072
(2R)-2-(3-methylbutylamino)propanoic acid
CID 20848021
(2S)-2-(acetamidomethylamino)propanoic acid
CID 71351158
2-(2-aminoethylamino)propanoic acid;hydrochloride
CID 175693508
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
2-(pentylamino)propanoic acid
CID 43467235

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-carboxyethyl]amino]methanesulfinate?
The IUPAC name of [[(1S)-1-carboxyethyl]amino]methanesulfinate (CID 175300464) is [[(1S)-1-carboxyethyl]amino]methanesulfinate.
What is the SMILES notation for [[(1S)-1-carboxyethyl]amino]methanesulfinate?
The canonical SMILES for [[(1S)-1-carboxyethyl]amino]methanesulfinate is C[C@H](NCS(=O)[O-])C(=O)O.
What is the InChIKey of [[(1S)-1-carboxyethyl]amino]methanesulfinate?
The InChIKey is RIRFZEWQBJJMGS-VKHMYHEASA-M. The full InChI is InChI=1S/C4H9NO4S/c1-3(4(6)7)5-2-10(8)9/h3,5H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t3-/m0/s1.
What are the key properties of [[(1S)-1-carboxyethyl]amino]methanesulfinate?
[[(1S)-1-carboxyethyl]amino]methanesulfinate has a molecular weight of 166.18 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-carboxyethyl]amino]methanesulfinate is sourced from PubChem (CID 175300464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).