(2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid

C9H19N3O2S — CID 102491850

IUPAC(2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid
SMILESC[C@H](N)C(=S)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H19N3O2S/c1-6(11)8(15)12-7(9(13)14)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyZLMULLYGFAMHAM-BQBZGAKWSA-N
MW233.34 g/mol
LogP-0.17
Rot. Bonds7

About (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid (PubChem CID 102491850) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid
PubChem CID102491850
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name(2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid
SMILESC[C@H](N)C(=S)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H19N3O2S/c1-6(11)8(15)12-7(9(13)14)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyZLMULLYGFAMHAM-BQBZGAKWSA-N
XLogP-0.17
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
6-amino-2-(1-aminoethylamino)hexanoic acid
CID 87754048
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid
CID 18218444
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18239260
6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18233426
6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18237051
6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid
CID 18218297

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid (CID 102491850) is (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid is C[C@H](N)C(=S)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid?
The InChIKey is ZLMULLYGFAMHAM-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-6(11)8(15)12-7(9(13)14)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,15)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid has a molecular weight of 233.34 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-aminopropanethioyl]amino]hexanoic acid is sourced from PubChem (CID 102491850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).