4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C20H36N4O7S2 — CID 22697775

IUPAC4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(CCSC)NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C20H36N4O7S2/c1-11(2)16(19(29)23-14(20(30)31)8-10-33-4)24-18(28)13(7-9-32-3)22-17(27)12(21)5-6-15(25)26/h11-14,16H,5-10,21H2,1-4H3,(H,22,27)(H,23,29)(H,24,28)(H,25,26)(H,30,31)
InChIKeyQZABGSPWPQKKCZ-UHFFFAOYSA-N
MW508.66 g/mol
LogP-0.12
Rot. Bonds17

About 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697775) has the molecular formula C20H36N4O7S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22697775
Molecular FormulaC20H36N4O7S2
Molecular Weight508.66 g/mol
Exact Mass508.20
IUPAC Name4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(CCSC)NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C20H36N4O7S2/c1-11(2)16(19(29)23-14(20(30)31)8-10-33-4)24-18(28)13(7-9-32-3)22-17(27)12(21)5-6-15(25)26/h11-14,16H,5-10,21H2,1-4H3,(H,22,27)(H,23,29)(H,24,28)(H,25,26)(H,30,31)
InChIKeyQZABGSPWPQKKCZ-UHFFFAOYSA-N
XLogP-0.12
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479154
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 22697774
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697765
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484426
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 175735527
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263907
4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697463
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 19999903
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19998438
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18263244
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263900
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 175793852

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22697775) is 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(NC(=O)C(CCSC)NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QZABGSPWPQKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O7S2/c1-11(2)16(19(29)23-14(20(30)31)8-10-33-4)24-18(28)13(7-9-32-3)22-17(27)12(21)5-6-15(25)26/h11-14,16H,5-10,21H2,1-4H3,(H,22,27)(H,23,29)(H,24,28)(H,25,26)(H,30,31).
What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 508.66 g/mol, XLogP of -0.12, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).