2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid

C12H22N4O5S — CID 18234174

IUPAC2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C12H22N4O5S/c1-5(13)9(17)16-8(4-22)11(19)14-6(2)10(18)15-7(3)12(20)21/h5-8,22H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)
InChIKeyDWNCPAKNDOKFKH-UHFFFAOYSA-N
MW334.40 g/mol
LogP-2.16
Rot. Bonds8

About 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid (PubChem CID 18234174) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
PubChem CID18234174
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C12H22N4O5S/c1-5(13)9(17)16-8(4-22)11(19)14-6(2)10(18)15-7(3)12(20)21/h5-8,22H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)
InChIKeyDWNCPAKNDOKFKH-UHFFFAOYSA-N
XLogP-2.16
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid with MolForge

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Related Compounds

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 25195595
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 134824964
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 71350639
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 18238530
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18235047
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 22702537
2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 18232597
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 5478841
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(15N)azanyl(1,2,3-13C3)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 132503633

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid (CID 18234174) is 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid is CC(N)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?
The InChIKey is DWNCPAKNDOKFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5S/c1-5(13)9(17)16-8(4-22)11(19)14-6(2)10(18)15-7(3)12(20)21/h5-8,22H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21).
What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?
2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of -2.16, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18234174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).