2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C14H25N5O6S — CID 18235047

IUPAC2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H25N5O6S/c1-6(15)11(21)18-8(3-4-10(16)20)12(22)19-9(5-26)13(23)17-7(2)14(24)25/h6-9,26H,3-5,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyFQOUPIBCODUKEP-UHFFFAOYSA-N
MW391.45 g/mol
LogP-2.91
Rot. Bonds11

About 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18235047) has the molecular formula C14H25N5O6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID18235047
Molecular FormulaC14H25N5O6S
Molecular Weight391.45 g/mol
Exact Mass391.15
IUPAC Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H25N5O6S/c1-6(15)11(21)18-8(3-4-10(16)20)12(22)19-9(5-26)13(23)17-7(2)14(24)25/h6-9,26H,3-5,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyFQOUPIBCODUKEP-UHFFFAOYSA-N
XLogP-2.91
TPSA193.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 5-2.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18235053
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 175762154
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18235057
2-[[5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18232717
2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 18234174
5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoic acid
CID 23077146
2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18254609
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18234301
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18235054
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18232688
4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18234969
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18255404

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18235047) is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is FQOUPIBCODUKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6S/c1-6(15)11(21)18-8(3-4-10(16)20)12(22)19-9(5-26)13(23)17-7(2)14(24)25/h6-9,26H,3-5,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25).
What are the key properties of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 391.45 g/mol, XLogP of -2.91, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18235047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).