2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid

C16H24N4O11 — CID 18247708

IUPAC2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O11/c1-6(13(27)19-8(16(30)31)2-3-10(21)22)18-15(29)9(5-12(25)26)20-14(28)7(17)4-11(23)24/h6-9H,2-5,17H2,1H3,(H,18,29)(H,19,27)(H,20,28)(H,21,22)(H,23,24)(H,25,26)(H,30,31)
InChIKeyQAERWLQLYIUQIQ-UHFFFAOYSA-N
MW448.39 g/mol
LogP-3.31
Rot. Bonds14

About 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 18247708) has the molecular formula C16H24N4O11 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
PubChem CID18247708
Molecular FormulaC16H24N4O11
Molecular Weight448.39 g/mol
Exact Mass448.14
IUPAC Name2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O11/c1-6(13(27)19-8(16(30)31)2-3-10(21)22)18-15(29)9(5-12(25)26)20-14(28)7(17)4-11(23)24/h6-9H,2-5,17H2,1H3,(H,18,29)(H,19,27)(H,20,28)(H,21,22)(H,23,24)(H,25,26)(H,30,31)
InChIKeyQAERWLQLYIUQIQ-UHFFFAOYSA-N
XLogP-3.31
TPSA262.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 5-3.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 22703648
2-[[5-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18246632
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-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]pentanedioic acid
CID 18221982
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18262506
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22652165
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18247787
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18252554
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid (CID 18247708) is 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid?
The InChIKey is QAERWLQLYIUQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O11/c1-6(13(27)19-8(16(30)31)2-3-10(21)22)18-15(29)9(5-12(25)26)20-14(28)7(17)4-11(23)24/h6-9H,2-5,17H2,1H3,(H,18,29)(H,19,27)(H,20,28)(H,21,22)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid?
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 448.39 g/mol, XLogP of -3.31, 14 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-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18247708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).