(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid

C12H22N4O5S2 — CID 25195595

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C12H22N4O5S2/c1-5(9(17)15-6(2)12(20)21)14-11(19)8(4-23)16-10(18)7(13)3-22/h5-8,22-23H,3-4,13H2,1-2H3,(H,14,19)(H,15,17)(H,16,18)(H,20,21)/t5-,6-,7-,8-/m0/s1
InChIKeyMLQNGDFYYJDBHI-XAMCCFCMSA-N
MW366.47 g/mol
LogP-2.25
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 25195595) has the molecular formula C12H22N4O5S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID25195595
Molecular FormulaC12H22N4O5S2
Molecular Weight366.47 g/mol
Exact Mass366.10
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C12H22N4O5S2/c1-5(9(17)15-6(2)12(20)21)14-11(19)8(4-23)16-10(18)7(13)3-22/h5-8,22-23H,3-4,13H2,1-2H3,(H,14,19)(H,15,17)(H,16,18)(H,20,21)/t5-,6-,7-,8-/m0/s1
InChIKeyMLQNGDFYYJDBHI-XAMCCFCMSA-N
XLogP-2.25
TPSA150.62 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 5-2.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 22702537
2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 18234174
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid
CID 18254526
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18254581
2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18254609
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18258954
2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18255324
(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454334
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145454699
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid
CID 18692919
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18260774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid (CID 25195595) is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is MLQNGDFYYJDBHI-XAMCCFCMSA-N. The full InChI is InChI=1S/C12H22N4O5S2/c1-5(9(17)15-6(2)12(20)21)14-11(19)8(4-23)16-10(18)7(13)3-22/h5-8,22-23H,3-4,13H2,1-2H3,(H,14,19)(H,15,17)(H,16,18)(H,20,21)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 366.47 g/mol, XLogP of -2.25, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 25195595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).