2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C15H23N5O10 — CID 18486777

IUPAC2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H23N5O10/c16-5-10(22)18-6(1-2-11(23)24)13(27)19-7(3-9(17)21)14(28)20-8(15(29)30)4-12(25)26/h6-8H,1-5,16H2,(H2,17,21)(H,18,22)(H,19,27)(H,20,28)(H,23,24)(H,25,26)(H,29,30)
InChIKeyRFVUOCPKXPWKMP-UHFFFAOYSA-N
MW433.37 g/mol
LogP-4.30
Rot. Bonds14

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

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 18486777) has the molecular formula C15H23N5O10 and a molecular weight of 433.37 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID18486777
Molecular FormulaC15H23N5O10
Molecular Weight433.37 g/mol
Exact Mass433.14
IUPAC Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H23N5O10/c16-5-10(22)18-6(1-2-11(23)24)13(27)19-7(3-9(17)21)14(28)20-8(15(29)30)4-12(25)26/h6-8H,1-5,16H2,(H2,17,21)(H,18,22)(H,19,27)(H,20,28)(H,23,24)(H,25,26)(H,29,30)
InChIKeyRFVUOCPKXPWKMP-UHFFFAOYSA-N
XLogP-4.30
TPSA268.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 5-4.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18486779
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 18486954
4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18221001
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18486817
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 10010293
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18489136
4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18491138
4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18489113
(4S)-4-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10147824

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 18486777) is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is RFVUOCPKXPWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O10/c16-5-10(22)18-6(1-2-11(23)24)13(27)19-7(3-9(17)21)14(28)20-8(15(29)30)4-12(25)26/h6-8H,1-5,16H2,(H2,17,21)(H,18,22)(H,19,27)(H,20,28)(H,23,24)(H,25,26)(H,29,30).
What are the key properties of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 433.37 g/mol, XLogP of -4.30, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18486777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).