4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C15H26N4O7S — CID 22697524

IUPAC4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-8(15(25)26)18-11(20)7-17-14(24)10(5-6-27-2)19-13(23)9(16)3-4-12(21)22/h8-10H,3-7,16H2,1-2H3,(H,17,24)(H,18,20)(H,19,23)(H,21,22)(H,25,26)
InChIKeyGVOJDXMXIAPVHB-UHFFFAOYSA-N
MW406.46 g/mol
LogP-1.88
Rot. Bonds13

About 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697524) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22697524
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-8(15(25)26)18-11(20)7-17-14(24)10(5-6-27-2)19-13(23)9(16)3-4-12(21)22/h8-10H,3-7,16H2,1-2H3,(H,17,24)(H,18,20)(H,19,23)(H,21,22)(H,25,26)
InChIKeyGVOJDXMXIAPVHB-UHFFFAOYSA-N
XLogP-1.88
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 22657005
4-amino-5-[[1-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696745
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18312388
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456922
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18245420
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
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18256633
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697225

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22697524) is 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)NC(C)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is GVOJDXMXIAPVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-8(15(25)26)18-11(20)7-17-14(24)10(5-6-27-2)19-13(23)9(16)3-4-12(21)22/h8-10H,3-7,16H2,1-2H3,(H,17,24)(H,18,20)(H,19,23)(H,21,22)(H,25,26).
What are the key properties of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 406.46 g/mol, XLogP of -1.88, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).