2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

C16H28N4O8 — CID 18491419

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O8/c1-7(2)12(14(25)18-9(16(27)28)4-5-11(23)24)20-15(26)13(8(3)21)19-10(22)6-17/h7-9,12-13,21H,4-6,17H2,1-3H3,(H,18,25)(H,19,22)(H,20,26)(H,23,24)(H,27,28)
InChIKeyATFLOAHYDJFCGO-UHFFFAOYSA-N
MW404.42 g/mol
LogP-2.61
Rot. Bonds12

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 18491419) has the molecular formula C16H28N4O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
PubChem CID18491419
Molecular FormulaC16H28N4O8
Molecular Weight404.42 g/mol
Exact Mass404.19
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O8/c1-7(2)12(14(25)18-9(16(27)28)4-5-11(23)24)20-15(26)13(8(3)21)19-10(22)6-17/h7-9,12-13,21H,4-6,17H2,1-3H3,(H,18,25)(H,19,22)(H,20,26)(H,23,24)(H,27,28)
InChIKeyATFLOAHYDJFCGO-UHFFFAOYSA-N
XLogP-2.61
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 5-2.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18492349
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18491220
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 18492238
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18487120
4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18491140
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18486262
4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18491138
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18491430
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18491145
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18232522
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487113
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487121

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (CID 18491419) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is CC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The InChIKey is ATFLOAHYDJFCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8/c1-7(2)12(14(25)18-9(16(27)28)4-5-11(23)24)20-15(26)13(8(3)21)19-10(22)6-17/h7-9,12-13,21H,4-6,17H2,1-3H3,(H,18,25)(H,19,22)(H,20,26)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 404.42 g/mol, XLogP of -2.61, 12 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-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18491419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).