2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C18H33N5O6 — CID 22703430

IUPAC2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C18H33N5O6/c1-5-10(4)15(18(29)21-8-14(25)26)23-17(28)12(7-13(20)24)22-16(27)11(19)6-9(2)3/h9-12,15H,5-8,19H2,1-4H3,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26)
InChIKeyXPRPZIYXKJAMQG-UHFFFAOYSA-N
MW415.49 g/mol
LogP-1.55
Rot. Bonds13

About 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 22703430) has the molecular formula C18H33N5O6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID22703430
Molecular FormulaC18H33N5O6
Molecular Weight415.49 g/mol
Exact Mass415.24
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C18H33N5O6/c1-5-10(4)15(18(29)21-8-14(25)26)23-17(28)12(7-13(20)24)22-16(27)11(19)6-9(2)3/h9-12,15H,5-8,19H2,1-4H3,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26)
InChIKeyXPRPZIYXKJAMQG-UHFFFAOYSA-N
XLogP-1.55
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22706086
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18233561
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18501589
2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 145456357
2-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 22703250
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22703428
4-amino-5-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696780
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22706221
2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 10240255
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22706346
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22703632

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 22703430) is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is XPRPZIYXKJAMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O6/c1-5-10(4)15(18(29)21-8-14(25)26)23-17(28)12(7-13(20)24)22-16(27)11(19)6-9(2)3/h9-12,15H,5-8,19H2,1-4H3,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 415.49 g/mol, XLogP of -1.55, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 22703430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).