2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C21H39N5O6S — CID 18312836

IUPAC2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCSC)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H39N5O6S/c1-6-12(4)17(20(30)25-16(11(2)3)21(31)32)26-19(29)14(7-8-15(23)27)24-18(28)13(22)9-10-33-5/h11-14,16-17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,28)(H,25,30)(H,26,29)(H,31,32)
InChIKeyUQKBGBHQNMUQRD-UHFFFAOYSA-N
MW489.64 g/mol
LogP-0.43
Rot. Bonds16

About 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18312836) has the molecular formula C21H39N5O6S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID18312836
Molecular FormulaC21H39N5O6S
Molecular Weight489.64 g/mol
Exact Mass489.26
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCSC)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H39N5O6S/c1-6-12(4)17(20(30)25-16(11(2)3)21(31)32)26-19(29)14(7-8-15(23)27)24-18(28)13(22)9-10-33-5/h11-14,16-17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,28)(H,25,30)(H,26,29)(H,31,32)
InChIKeyUQKBGBHQNMUQRD-UHFFFAOYSA-N
XLogP-0.43
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19998518
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18222868
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19999704
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18312726
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19998708
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19997707
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 19997253
6-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18312828
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22655809
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-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18299324

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18312836) is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCSC)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is UQKBGBHQNMUQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6S/c1-6-12(4)17(20(30)25-16(11(2)3)21(31)32)26-19(29)14(7-8-15(23)27)24-18(28)13(22)9-10-33-5/h11-14,16-17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,28)(H,25,30)(H,26,29)(H,31,32).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 489.64 g/mol, XLogP of -0.43, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18312836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).