(2S)-2-(sulfinoamino)-4-sulfobutanoic acid

C4H9NO7S2 — CID 91505787

IUPAC(2S)-2-(sulfinoamino)-4-sulfobutanoic acid
SMILESO=C(O)[C@H](CCS(=O)(=O)O)NS(=O)O
InChIInChI=1S/C4H9NO7S2/c6-4(7)3(5-13(8)9)1-2-14(10,11)12/h3,5H,1-2H2,(H,6,7)(H,8,9)(H,10,11,12)/t3-/m0/s1
InChIKeyGVTXGTZFTAQXIS-VKHMYHEASA-N
MW247.25 g/mol
LogP-1.56
Rot. Bonds6

About (2S)-2-(sulfinoamino)-4-sulfobutanoic acid

(2S)-2-(sulfinoamino)-4-sulfobutanoic acid (PubChem CID 91505787) has the molecular formula C4H9NO7S2 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-(sulfinoamino)-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(sulfinoamino)-4-sulfobutanoic acid
PubChem CID91505787
Molecular FormulaC4H9NO7S2
Molecular Weight247.25 g/mol
Exact Mass246.98
IUPAC Name(2S)-2-(sulfinoamino)-4-sulfobutanoic acid
SMILESO=C(O)[C@H](CCS(=O)(=O)O)NS(=O)O
InChIInChI=1S/C4H9NO7S2/c6-4(7)3(5-13(8)9)1-2-14(10,11)12/h3,5H,1-2H2,(H,6,7)(H,8,9)(H,10,11,12)/t3-/m0/s1
InChIKeyGVTXGTZFTAQXIS-VKHMYHEASA-N
XLogP-1.56
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

L-cysteinesulfinic acid
CID 1549098
L-Cysteic acid
CID 72886
DL-Cysteic acid
CID 25701
Methionine Sulfone
CID 445282
Cysteinesulfinic acid, (A+-)-
CID 109
Homocysteic acid
CID 92117
Butanoic acid, 2-amino-4-sulfino-, (2S)-
CID 75896
Butanoic acid, 2-amino-4-(methylsulfonyl)-
CID 69961
L-Homocysteic acid
CID 177491
L-Cysteic acid monohydrate
CID 12308854
2-Amino-4-sulfinobutanoic acid
CID 161712
Cysteic acid, D-
CID 2724336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(sulfinoamino)-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-(sulfinoamino)-4-sulfobutanoic acid (CID 91505787) is (2S)-2-(sulfinoamino)-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-(sulfinoamino)-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-(sulfinoamino)-4-sulfobutanoic acid is O=C(O)[C@H](CCS(=O)(=O)O)NS(=O)O.
What is the InChIKey of (2S)-2-(sulfinoamino)-4-sulfobutanoic acid?
The InChIKey is GVTXGTZFTAQXIS-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9NO7S2/c6-4(7)3(5-13(8)9)1-2-14(10,11)12/h3,5H,1-2H2,(H,6,7)(H,8,9)(H,10,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-(sulfinoamino)-4-sulfobutanoic acid?
(2S)-2-(sulfinoamino)-4-sulfobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(sulfinoamino)-4-sulfobutanoic acid is sourced from PubChem (CID 91505787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).