(3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid

C8H20N2O4S4 — CID 121284656

IUPAC(3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILESN[C@@H](CCS(=O)O)CSSC[C@@H](N)CCS(=O)O
InChIInChI=1S/C8H20N2O4S4/c9-7(1-3-17(11)12)5-15-16-6-8(10)2-4-18(13)14/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14)/t7-,8-/m0/s1
InChIKeyMMRWRXQCZDUBNA-YUMQZZPRSA-N
MW336.53 g/mol
LogP0.25
Rot. Bonds11

About (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid

(3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (PubChem CID 121284656) has the molecular formula C8H20N2O4S4 and a molecular weight of 336.53 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
PubChem CID121284656
Molecular FormulaC8H20N2O4S4
Molecular Weight336.53 g/mol
Exact Mass336.03
IUPAC Name(3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILESN[C@@H](CCS(=O)O)CSSC[C@@H](N)CCS(=O)O
InChIInChI=1S/C8H20N2O4S4/c9-7(1-3-17(11)12)5-15-16-6-8(10)2-4-18(13)14/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14)/t7-,8-/m0/s1
InChIKeyMMRWRXQCZDUBNA-YUMQZZPRSA-N
XLogP0.25
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (CID 121284656) is (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is N[C@@H](CCS(=O)O)CSSC[C@@H](N)CCS(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The InChIKey is MMRWRXQCZDUBNA-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H20N2O4S4/c9-7(1-3-17(11)12)5-15-16-6-8(10)2-4-18(13)14/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14)/t7-,8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid has a molecular weight of 336.53 g/mol, XLogP of 0.25, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-2-amino-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is sourced from PubChem (CID 121284656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).