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

C21H37N5O8 — CID 22656255

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O8/c1-5-11(4)17(20(32)24-13(21(33)34)6-7-16(28)29)26-19(31)14(8-10(2)3)25-18(30)12(22)9-15(23)27/h10-14,17H,5-9,22H2,1-4H3,(H2,23,27)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyAFLHYGADQIKZFU-UHFFFAOYSA-N
MW487.55 g/mol
LogP-1.31
Rot. Bonds16

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 22656255) has the molecular formula C21H37N5O8 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
PubChem CID22656255
Molecular FormulaC21H37N5O8
Molecular Weight487.55 g/mol
Exact Mass487.26
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O8/c1-5-11(4)17(20(32)24-13(21(33)34)6-7-16(28)29)26-19(31)14(8-10(2)3)25-18(30)12(22)9-15(23)27/h10-14,17H,5-9,22H2,1-4H3,(H2,23,27)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyAFLHYGADQIKZFU-UHFFFAOYSA-N
XLogP-1.31
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22703428
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22653060
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11399858
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266227
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 22655975
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 22656055
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
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22655785
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480563
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22706221
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 22655881

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 22656255) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is AFLHYGADQIKZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O8/c1-5-11(4)17(20(32)24-13(21(33)34)6-7-16(28)29)26-19(31)14(8-10(2)3)25-18(30)12(22)9-15(23)27/h10-14,17H,5-9,22H2,1-4H3,(H2,23,27)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 487.55 g/mol, XLogP of -1.31, 16 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]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22656255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).