2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid

C12H24N2O5S2 — CID 21026805

IUPAC2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid
SMILESCCC(O)CNC(CCSSCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H24N2O5S2/c1-2-8(15)7-14-10(12(18)19)4-6-21-20-5-3-9(13)11(16)17/h8-10,14-15H,2-7,13H2,1H3,(H,16,17)(H,18,19)
InChIKeyCIRKUWJUQQLHEN-UHFFFAOYSA-N
MW340.47 g/mol
LogP0.37
Rot. Bonds13

About 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid

2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid (PubChem CID 21026805) has the molecular formula C12H24N2O5S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid
PubChem CID21026805
Molecular FormulaC12H24N2O5S2
Molecular Weight340.47 g/mol
Exact Mass340.11
IUPAC Name2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid
SMILESCCC(O)CNC(CCSSCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H24N2O5S2/c1-2-8(15)7-14-10(12(18)19)4-6-21-20-5-3-9(13)11(16)17/h8-10,14-15H,2-7,13H2,1H3,(H,16,17)(H,18,19)
InChIKeyCIRKUWJUQQLHEN-UHFFFAOYSA-N
XLogP0.37
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid
CID 58607722
2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid
CID 21026801
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
CID 87413291
2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid
CID 21026800
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
CID 168727153
2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid
CID 174858857
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
CID 57060848
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid (CID 21026805) is 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid is CCC(O)CNC(CCSSCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid?
The InChIKey is CIRKUWJUQQLHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S2/c1-2-8(15)7-14-10(12(18)19)4-6-21-20-5-3-9(13)11(16)17/h8-10,14-15H,2-7,13H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid?
2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid has a molecular weight of 340.47 g/mol, XLogP of 0.37, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid is sourced from PubChem (CID 21026805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).