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

C17H28N4O9 — CID 18486803

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

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

2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18486803) has the molecular formula C17H28N4O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18486803
Molecular FormulaC17H28N4O9
Molecular Weight432.43 g/mol
Exact Mass432.19
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)O
InChIInChI=1S/C17H28N4O9/c1-3-8(2)14(17(29)30)21-16(28)10(6-13(25)26)20-15(27)9(4-5-12(23)24)19-11(22)7-18/h8-10,14H,3-7,18H2,1-2H3,(H,19,22)(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30)
InChIKeyFCWITBANBCFTDV-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]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18485646
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18490746
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18491145
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18486245
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606
4-[(2-aminoacetyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18486813
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18247811
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18264513
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175771659
2-[[5-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18489198
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 18486803) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is FCWITBANBCFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O9/c1-3-8(2)14(17(29)30)21-16(28)10(6-13(25)26)20-15(27)9(4-5-12(23)24)19-11(22)7-18/h8-10,14H,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]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic 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]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18486803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).