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

C17H28N4O9 — CID 18486141

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O9/c1-8(2)5-10(15(27)20-9(17(29)30)3-4-13(23)24)21-16(28)11(6-14(25)26)19-12(22)7-18/h8-11H,3-7,18H2,1-2H3,(H,19,22)(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30)
InChIKeyGAADEOXYJPHNKG-UHFFFAOYSA-N
MW432.43 g/mol
LogP-2.13
Rot. Bonds14

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18486141) has the molecular formula C17H28N4O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID18486141
Molecular FormulaC17H28N4O9
Molecular Weight432.43 g/mol
Exact Mass432.19
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O9/c1-8(2)5-10(15(27)20-9(17(29)30)3-4-13(23)24)21-16(28)11(6-14(25)26)19-12(22)7-18/h8-11H,3-7,18H2,1-2H3,(H,19,22)(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30)
InChIKeyGAADEOXYJPHNKG-UHFFFAOYSA-N
XLogP-2.13
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 5-2.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 21226188
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 46832258
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 101453067
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18490747
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233979
4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 18488799
(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
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18485343
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 11857705

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18486141) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is GAADEOXYJPHNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O9/c1-8(2)5-10(15(27)20-9(17(29)30)3-4-13(23)24)21-16(28)11(6-14(25)26)19-12(22)7-18/h8-11H,3-7,18H2,1-2H3,(H,19,22)(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 432.43 g/mol, XLogP of -2.13, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18486141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).