2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid

C16H26N4O10 — CID 22698978

IUPAC2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O10/c1-6(13(26)19-9(16(29)30)5-11(24)25)18-15(28)12(7(2)21)20-14(27)8(17)3-4-10(22)23/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,28)(H,19,26)(H,20,27)(H,22,23)(H,24,25)(H,29,30)
InChIKeyQCFDYHREWYZQCO-UHFFFAOYSA-N
MW434.40 g/mol
LogP-3.41
Rot. Bonds13

About 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid

2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid (PubChem CID 22698978) has the molecular formula C16H26N4O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid
PubChem CID22698978
Molecular FormulaC16H26N4O10
Molecular Weight434.40 g/mol
Exact Mass434.16
IUPAC Name2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O10/c1-6(13(26)19-9(16(29)30)5-11(24)25)18-15(28)12(7(2)21)20-14(27)8(17)3-4-10(22)23/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,28)(H,19,26)(H,20,27)(H,22,23)(H,24,25)(H,29,30)
InChIKeyQCFDYHREWYZQCO-UHFFFAOYSA-N
XLogP-3.41
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 5-3.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]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-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18262561
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22699098
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22652399
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18260873
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18263978
(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 145455517
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 22700553
4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478285
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18483197
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22697707
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid (CID 22698978) is 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid is CC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid?
The InChIKey is QCFDYHREWYZQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O10/c1-6(13(26)19-9(16(29)30)5-11(24)25)18-15(28)12(7(2)21)20-14(27)8(17)3-4-10(22)23/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,28)(H,19,26)(H,20,27)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid?
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid has a molecular weight of 434.40 g/mol, XLogP of -3.41, 13 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]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 22698978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).