4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

C20H36N4O7S2 — CID 19998438

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

About 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (PubChem CID 19998438) has the molecular formula C20H36N4O7S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
PubChem CID19998438
Molecular FormulaC20H36N4O7S2
Molecular Weight508.66 g/mol
Exact Mass508.20
IUPAC Name4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H36N4O7S2/c1-11(2)16(20(30)31)24-19(29)13(5-6-15(25)26)23-18(28)14(8-10-33-4)22-17(27)12(21)7-9-32-3/h11-14,16H,5-10,21H2,1-4H3,(H,22,27)(H,23,28)(H,24,29)(H,25,26)(H,30,31)
InChIKeyJBWIZUUNQZGBNW-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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

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
5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479021
5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304548
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18312354
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18222786
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
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264696
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 19998638
4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-methylpropyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697623
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18312098
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697640

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (CID 19998438) is 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
The InChIKey is JBWIZUUNQZGBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O7S2/c1-11(2)16(20(30)31)24-19(29)13(5-6-15(25)26)23-18(28)14(8-10-33-4)22-17(27)12(21)7-9-32-3/h11-14,16H,5-10,21H2,1-4H3,(H,22,27)(H,23,28)(H,24,29)(H,25,26)(H,30,31).
What are the key properties of 4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 19998438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).