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

C20H36N4O8 — CID 18297507

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H36N4O8/c1-5-11(4)16(21)19(30)24-14(9-25)18(29)22-12(6-7-15(26)27)17(28)23-13(20(31)32)8-10(2)3/h10-14,16,25H,5-9,21H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)(H,31,32)
InChIKeyUSHNXIXPAQGFLQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP-1.20
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18297507) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID18297507
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H36N4O8/c1-5-11(4)16(21)19(30)24-14(9-25)18(29)22-12(6-7-15(26)27)17(28)23-13(20(31)32)8-10(2)3/h10-14,16,25H,5-9,21H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)(H,31,32)
InChIKeyUSHNXIXPAQGFLQ-UHFFFAOYSA-N
XLogP-1.20
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293626
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 25168841
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18297602
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293615
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18293720
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18500807
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 11376006
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456125
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 118060725
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18297531

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 18297507) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is USHNXIXPAQGFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-5-11(4)16(21)19(30)24-14(9-25)18(29)22-12(6-7-15(26)27)17(28)23-13(20(31)32)8-10(2)3/h10-14,16,25H,5-9,21H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 460.53 g/mol, XLogP of -1.20, 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-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18297507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).