2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid

C20H36N4O7 — CID 18266036

IUPAC2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)CC)C(=O)O
InChIInChI=1S/C20H36N4O7/c1-6-10(3)15(23-18(28)13(21)8-9-14(25)26)19(29)22-12(5)17(27)24-16(20(30)31)11(4)7-2/h10-13,15-16H,6-9,21H2,1-5H3,(H,22,29)(H,23,28)(H,24,27)(H,25,26)(H,30,31)
InChIKeyOHAXBXDJUHYGEX-UHFFFAOYSA-N
MW444.53 g/mol
LogP-0.17
Rot. Bonds14

About 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid

2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 18266036) has the molecular formula C20H36N4O7 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
PubChem CID18266036
Molecular FormulaC20H36N4O7
Molecular Weight444.53 g/mol
Exact Mass444.26
IUPAC Name2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)CC)C(=O)O
InChIInChI=1S/C20H36N4O7/c1-6-10(3)15(23-18(28)13(21)8-9-14(25)26)19(29)22-12(5)17(27)24-16(20(30)31)11(4)7-2/h10-13,15-16H,6-9,21H2,1-5H3,(H,22,29)(H,23,28)(H,24,27)(H,25,26)(H,30,31)
InChIKeyOHAXBXDJUHYGEX-UHFFFAOYSA-N
XLogP-0.17
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18266095
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
CID 22700749
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266038
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19997131
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22702637
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18254594
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264227
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18264513
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266220
2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid
CID 18302434
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]pentanedioic acid
CID 22655675

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 18266036) is 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)CC)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is OHAXBXDJUHYGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O7/c1-6-10(3)15(23-18(28)13(21)8-9-14(25)26)19(29)22-12(5)17(27)24-16(20(30)31)11(4)7-2/h10-13,15-16H,6-9,21H2,1-5H3,(H,22,29)(H,23,28)(H,24,27)(H,25,26)(H,30,31).
What are the key properties of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 444.53 g/mol, XLogP of -0.17, 14 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-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 18266036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).