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

C16H24N4O11 — CID 18486799

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O11/c17-6-10(21)18-7(1-3-11(22)23)14(28)20-9(5-13(26)27)15(29)19-8(16(30)31)2-4-12(24)25/h7-9H,1-6,17H2,(H,18,21)(H,19,29)(H,20,28)(H,22,23)(H,24,25)(H,26,27)(H,30,31)
InChIKeyRWDFVHPHSZMVRX-UHFFFAOYSA-N
MW448.39 g/mol
LogP-3.31
Rot. Bonds15

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

2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (PubChem CID 18486799) has the molecular formula C16H24N4O11 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
PubChem CID18486799
Molecular FormulaC16H24N4O11
Molecular Weight448.39 g/mol
Exact Mass448.14
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O11/c17-6-10(21)18-7(1-3-11(22)23)14(28)20-9(5-13(26)27)15(29)19-8(16(30)31)2-4-12(24)25/h7-9H,1-6,17H2,(H,18,21)(H,19,29)(H,20,28)(H,22,23)(H,24,25)(H,26,27)(H,30,31)
InChIKeyRWDFVHPHSZMVRX-UHFFFAOYSA-N
XLogP-3.31
TPSA262.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
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-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18486779
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18489136
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18486777
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18486817
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18220986
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18487621
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
4-[(2-aminoacetyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18486813

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (CID 18486799) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
The InChIKey is RWDFVHPHSZMVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O11/c17-6-10(21)18-7(1-3-11(22)23)14(28)20-9(5-13(26)27)15(29)19-8(16(30)31)2-4-12(24)25/h7-9H,1-6,17H2,(H,18,21)(H,19,29)(H,20,28)(H,22,23)(H,24,25)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid has a molecular weight of 448.39 g/mol, XLogP of -3.31, 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-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18486799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).