(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate

C5H10NO4S- — CID 174658815

IUPAC(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
SMILESN[C@@H](CCCS(=O)[O-])C(=O)O
InChIInChI=1S/C5H11NO4S/c6-4(5(7)8)2-1-3-11(9)10/h4H,1-3,6H2,(H,7,8)(H,9,10)/p-1/t4-/m0/s1
InChIKeyRSCBZUCVCHSVRM-BYPYZUCNSA-M
MW180.20 g/mol
LogP-0.94
Rot. Bonds5

About (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate

(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate (PubChem CID 174658815) has the molecular formula C5H10NO4S- and a molecular weight of 180.20 g/mol. Its IUPAC name is (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate.

Molecular Properties

Compound Name(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
PubChem CID174658815
Molecular FormulaC5H10NO4S-
Molecular Weight180.20 g/mol
Exact Mass180.03
IUPAC Name(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
SMILESN[C@@H](CCCS(=O)[O-])C(=O)O
InChIInChI=1S/C5H11NO4S/c6-4(5(7)8)2-1-3-11(9)10/h4H,1-3,6H2,(H,7,8)(H,9,10)/p-1/t4-/m0/s1
InChIKeyRSCBZUCVCHSVRM-BYPYZUCNSA-M
XLogP-0.94
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.94
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

(2S)-2-amino-5-sulfinopentanoic acid
CID 174658816
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
CID 10326246
(2S)-2-aminohexanoic acid;(2S)-2-amino-4-methylsulfinylbutanoic acid
CID 90017502
(2S)-2-amino-1-hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 174440581
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate?
The IUPAC name of (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate (CID 174658815) is (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate.
What is the SMILES notation for (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate?
The canonical SMILES for (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate is N[C@@H](CCCS(=O)[O-])C(=O)O.
What is the InChIKey of (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate?
The InChIKey is RSCBZUCVCHSVRM-BYPYZUCNSA-M. The full InChI is InChI=1S/C5H11NO4S/c6-4(5(7)8)2-1-3-11(9)10/h4H,1-3,6H2,(H,7,8)(H,9,10)/p-1/t4-/m0/s1.
What are the key properties of (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate?
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate has a molecular weight of 180.20 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate is sourced from PubChem (CID 174658815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).