2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C15H25N5O9 — CID 18233679

IUPAC2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25N5O9/c1-6(16)12(25)19-8(4-10(17)22)13(26)20-9(5-21)14(27)18-7(15(28)29)2-3-11(23)24/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,27)(H,19,25)(H,20,26)(H,23,24)(H,28,29)
InChIKeyDBVINAMXRQPHON-UHFFFAOYSA-N
MW419.39 g/mol
LogP-4.39
Rot. Bonds13

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18233679) has the molecular formula C15H25N5O9 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID18233679
Molecular FormulaC15H25N5O9
Molecular Weight419.39 g/mol
Exact Mass419.17
IUPAC Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25N5O9/c1-6(16)12(25)19-8(4-10(17)22)13(26)20-9(5-21)14(27)18-7(15(28)29)2-3-11(23)24/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,27)(H,19,25)(H,20,26)(H,23,24)(H,28,29)
InChIKeyDBVINAMXRQPHON-UHFFFAOYSA-N
XLogP-4.39
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 5-4.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627
5-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18233680
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 145453522
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18233689
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18218507
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 25125736
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 168510674
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18233679) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is DBVINAMXRQPHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O9/c1-6(16)12(25)19-8(4-10(17)22)13(26)20-9(5-21)14(27)18-7(15(28)29)2-3-11(23)24/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,27)(H,19,25)(H,20,26)(H,23,24)(H,28,29).
What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 419.39 g/mol, XLogP of -4.39, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18233679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).