2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

C20H35N5O8 — CID 22656055

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C20H35N5O8/c1-5-10(4)16(25-17(29)11(21)8-13(22)26)19(31)24-15(9(2)3)18(30)23-12(20(32)33)6-7-14(27)28/h9-12,15-16H,5-8,21H2,1-4H3,(H2,22,26)(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
InChIKeyWTVFTPIFSKNTML-UHFFFAOYSA-N
MW473.53 g/mol
LogP-1.71
Rot. Bonds15

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 22656055) has the molecular formula C20H35N5O8 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
PubChem CID22656055
Molecular FormulaC20H35N5O8
Molecular Weight473.53 g/mol
Exact Mass473.25
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C20H35N5O8/c1-5-10(4)16(25-17(29)11(21)8-13(22)26)19(31)24-15(9(2)3)18(30)23-12(20(32)33)6-7-14(27)28/h9-12,15-16H,5-8,21H2,1-4H3,(H2,22,26)(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
InChIKeyWTVFTPIFSKNTML-UHFFFAOYSA-N
XLogP-1.71
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 5-1.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22653060
2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22654462
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]pentanedioic acid
CID 22655675
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22652262
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 22655975
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18484539
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22656255
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22703428
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22655785
6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid
CID 22655781
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22656652
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654265

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (CID 22656055) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The InChIKey is WTVFTPIFSKNTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8/c1-5-10(4)16(25-17(29)11(21)8-13(22)26)19(31)24-15(9(2)3)18(30)23-12(20(32)33)6-7-14(27)28/h9-12,15-16H,5-8,21H2,1-4H3,(H2,22,26)(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 473.53 g/mol, XLogP of -1.71, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22656055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).