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

C20H32N4O11 — CID 18264513

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32N4O11/c1-3-9(2)16(20(34)35)24-19(33)12(8-15(29)30)23-18(32)11(5-7-14(27)28)22-17(31)10(21)4-6-13(25)26/h9-12,16H,3-8,21H2,1-2H3,(H,22,31)(H,23,32)(H,24,33)(H,25,26)(H,27,28)(H,29,30)(H,34,35)
InChIKeySRJCLCZOJCRJMN-UHFFFAOYSA-N
MW504.49 g/mol
LogP-1.90
Rot. Bonds17

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

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18264513) has the molecular formula C20H32N4O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18264513
Molecular FormulaC20H32N4O11
Molecular Weight504.49 g/mol
Exact Mass504.21
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32N4O11/c1-3-9(2)16(20(34)35)24-19(33)12(8-15(29)30)23-18(32)11(5-7-14(27)28)22-17(31)10(21)4-6-13(25)26/h9-12,16H,3-8,21H2,1-2H3,(H,22,31)(H,23,32)(H,24,33)(H,25,26)(H,27,28)(H,29,30)(H,34,35)
InChIKeySRJCLCZOJCRJMN-UHFFFAOYSA-N
XLogP-1.90
TPSA262.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 5-1.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18247811
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18266095
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18263700
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 175764762
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18264689
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18264136
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22704548
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18479071
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18252998
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18482823

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 18264513) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is SRJCLCZOJCRJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O11/c1-3-9(2)16(20(34)35)24-19(33)12(8-15(29)30)23-18(32)11(5-7-14(27)28)22-17(31)10(21)4-6-13(25)26/h9-12,16H,3-8,21H2,1-2H3,(H,22,31)(H,23,32)(H,24,33)(H,25,26)(H,27,28)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 504.49 g/mol, XLogP of -1.90, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18264513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).