2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C19H35N5O6 — CID 22652287

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H35N5O6/c1-9(2)6-13(18(28)24-14(19(29)30)7-10(3)4)23-16(26)11(5)22-17(27)12(20)8-15(21)25/h9-14H,6-8,20H2,1-5H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30)
InChIKeyYMLYGNRGRLVGHF-UHFFFAOYSA-N
MW429.52 g/mol
LogP-1.16
Rot. Bonds13

About 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 22652287) has the molecular formula C19H35N5O6 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID22652287
Molecular FormulaC19H35N5O6
Molecular Weight429.52 g/mol
Exact Mass429.26
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H35N5O6/c1-9(2)6-13(18(28)24-14(19(29)30)7-10(3)4)23-16(26)11(5)22-17(27)12(20)8-15(21)25/h9-14H,6-8,20H2,1-5H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30)
InChIKeyYMLYGNRGRLVGHF-UHFFFAOYSA-N
XLogP-1.16
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid
CID 22656073
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 100999882
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 145454172
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 22656074
2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18246557
5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22656076
2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 58828187
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 22656200
4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22700771
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120391

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 22652287) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is YMLYGNRGRLVGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O6/c1-9(2)6-13(18(28)24-14(19(29)30)7-10(3)4)23-16(26)11(5)22-17(27)12(20)8-15(21)25/h9-14H,6-8,20H2,1-5H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 429.52 g/mol, XLogP of -1.16, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22652287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).