2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid

C17H26N4O11 — CID 18262561

IUPAC2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O11/c1-7(19-15(29)8(18)2-4-11(22)23)14(28)20-9(3-5-12(24)25)16(30)21-10(17(31)32)6-13(26)27/h7-10H,2-6,18H2,1H3,(H,19,29)(H,20,28)(H,21,30)(H,22,23)(H,24,25)(H,26,27)(H,31,32)
InChIKeyUHOHFNRARZFYFR-UHFFFAOYSA-N
MW462.41 g/mol
LogP-2.92
Rot. Bonds15

About 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid

2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 18262561) has the molecular formula C17H26N4O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
PubChem CID18262561
Molecular FormulaC17H26N4O11
Molecular Weight462.41 g/mol
Exact Mass462.16
IUPAC Name2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O11/c1-7(19-15(29)8(18)2-4-11(22)23)14(28)20-9(3-5-12(24)25)16(30)21-10(17(31)32)6-13(26)27/h7-10H,2-6,18H2,1H3,(H,19,29)(H,20,28)(H,21,30)(H,22,23)(H,24,25)(H,26,27)(H,31,32)
InChIKeyUHOHFNRARZFYFR-UHFFFAOYSA-N
XLogP-2.92
TPSA262.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 5-2.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 23320490
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264447
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262503
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18247708
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18262506
(4S)-4-amino-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455285
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175962053
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid
CID 22698978

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid (CID 18262561) is 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid is CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid?
The InChIKey is UHOHFNRARZFYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O11/c1-7(19-15(29)8(18)2-4-11(22)23)14(28)20-9(3-5-12(24)25)16(30)21-10(17(31)32)6-13(26)27/h7-10H,2-6,18H2,1H3,(H,19,29)(H,20,28)(H,21,30)(H,22,23)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid?
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 462.41 g/mol, XLogP of -2.92, 15 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]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18262561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).