2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

C14H26N4O5S2 — CID 18313284

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCCC(N)C(=O)NCC(=O)NC(CCSC)C(=O)NCC(=O)O
InChIInChI=1S/C14H26N4O5S2/c1-24-5-3-9(15)13(22)16-7-11(19)18-10(4-6-25-2)14(23)17-8-12(20)21/h9-10H,3-8,15H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)
InChIKeyXOAIDRVAMCDMLA-UHFFFAOYSA-N
MW394.52 g/mol
LogP-1.38
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 18313284) has the molecular formula C14H26N4O5S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID18313284
Molecular FormulaC14H26N4O5S2
Molecular Weight394.52 g/mol
Exact Mass394.13
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCCC(N)C(=O)NCC(=O)NC(CCSC)C(=O)NCC(=O)O
InChIInChI=1S/C14H26N4O5S2/c1-24-5-3-9(15)13(22)16-7-11(19)18-10(4-6-25-2)14(23)17-8-12(20)21/h9-10H,3-8,15H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)
InChIKeyXOAIDRVAMCDMLA-UHFFFAOYSA-N
XLogP-1.38
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18305320
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18313279
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18222972
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19998465
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175708766
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 18313284) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCCC(N)C(=O)NCC(=O)NC(CCSC)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is XOAIDRVAMCDMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5S2/c1-24-5-3-9(15)13(22)16-7-11(19)18-10(4-6-25-2)14(23)17-8-12(20)21/h9-10H,3-8,15H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 394.52 g/mol, XLogP of -1.38, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18313284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).