2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C18H32N4O7 — CID 22705426

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32N4O7/c1-9(2)5-11(19)16(26)20-8-14(23)21-12(6-10(3)4)17(27)22-13(18(28)29)7-15(24)25/h9-13H,5-8,19H2,1-4H3,(H,20,26)(H,21,23)(H,22,27)(H,24,25)(H,28,29)
InChIKeyDDODLQBDFRATAK-UHFFFAOYSA-N
MW416.48 g/mol
LogP-0.95
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 22705426) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
PubChem CID22705426
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32N4O7/c1-9(2)5-11(19)16(26)20-8-14(23)21-12(6-10(3)4)17(27)22-13(18(28)29)7-15(24)25/h9-13H,5-8,19H2,1-4H3,(H,20,26)(H,21,23)(H,22,27)(H,24,25)(H,28,29)
InChIKeyDDODLQBDFRATAK-UHFFFAOYSA-N
XLogP-0.95
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705429
(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175817864
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18300875
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18479761
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 22706558
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22706498
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265444
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 22655078
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175942963

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 22705426) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The InChIKey is DDODLQBDFRATAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-9(2)5-11(19)16(26)20-8-14(23)21-12(6-10(3)4)17(27)22-13(18(28)29)7-15(24)25/h9-13H,5-8,19H2,1-4H3,(H,20,26)(H,21,23)(H,22,27)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 416.48 g/mol, XLogP of -0.95, 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-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22705426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).