2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C13H23N5O6S2 — CID 18478509

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C13H23N5O6S2/c14-6(1-2-9(15)19)11(21)18-7(4-25)12(22)16-3-10(20)17-8(5-26)13(23)24/h6-8,25-26H,1-5,14H2,(H2,15,19)(H,16,22)(H,17,20)(H,18,21)(H,23,24)
InChIKeyWXTRFIFKCVEZBI-UHFFFAOYSA-N
MW409.49 g/mol
LogP-3.39
Rot. Bonds12

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18478509) has the molecular formula C13H23N5O6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID18478509
Molecular FormulaC13H23N5O6S2
Molecular Weight409.49 g/mol
Exact Mass409.11
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C13H23N5O6S2/c14-6(1-2-9(15)19)11(21)18-7(4-25)12(22)16-3-10(20)17-8(5-26)13(23)24/h6-8,25-26H,1-5,14H2,(H2,15,19)(H,16,22)(H,17,20)(H,18,21)(H,23,24)
InChIKeyWXTRFIFKCVEZBI-UHFFFAOYSA-N
XLogP-3.39
TPSA193.71 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 5-3.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 22653821
(2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 10128589
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264189
5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18304044
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18311985
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18255430
4-amino-5-[[2-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265276
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18482896
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
CID 18482897
3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247447
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 18478509) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is NC(=O)CCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is WXTRFIFKCVEZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O6S2/c14-6(1-2-9(15)19)11(21)18-7(4-25)12(22)16-3-10(20)17-8(5-26)13(23)24/h6-8,25-26H,1-5,14H2,(H2,15,19)(H,16,22)(H,17,20)(H,18,21)(H,23,24).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 409.49 g/mol, XLogP of -3.39, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18478509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).