(2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid

C8H17NO3S2 — CID 87339221

IUPAC(2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(O)CC(C)(S)S
InChIInChI=1S/C8H17NO3S2/c1-5(7(11)12)9(3)6(10)4-8(2,13)14/h5-6,10,13-14H,4H2,1-3H3,(H,11,12)/t5-,6?/m0/s1
InChIKeyXCOXYKVYKALYNI-ZBHICJROSA-N
MW239.36 g/mol
LogP0.68
Rot. Bonds5

About (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid

(2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid (PubChem CID 87339221) has the molecular formula C8H17NO3S2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid
PubChem CID87339221
Molecular FormulaC8H17NO3S2
Molecular Weight239.36 g/mol
Exact Mass239.06
IUPAC Name(2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(O)CC(C)(S)S
InChIInChI=1S/C8H17NO3S2/c1-5(7(11)12)9(3)6(10)4-8(2,13)14/h5-6,10,13-14H,4H2,1-3H3,(H,11,12)/t5-,6?/m0/s1
InChIKeyXCOXYKVYKALYNI-ZBHICJROSA-N
XLogP0.68
TPSA60.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid (CID 87339221) is (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(O)CC(C)(S)S.
What is the InChIKey of (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid?
The InChIKey is XCOXYKVYKALYNI-ZBHICJROSA-N. The full InChI is InChI=1S/C8H17NO3S2/c1-5(7(11)12)9(3)6(10)4-8(2,13)14/h5-6,10,13-14H,4H2,1-3H3,(H,11,12)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid?
(2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid has a molecular weight of 239.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-hydroxy-3,3-bis(sulfanyl)butyl]-methylamino]propanoic acid is sourced from PubChem (CID 87339221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).