2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C19H32N4O9 — CID 18247901

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C19H32N4O9/c1-5-9(4)15(18(30)22-14(8(2)3)19(31)32)23-17(29)11(7-13(26)27)21-16(28)10(20)6-12(24)25/h8-11,14-15H,5-7,20H2,1-4H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32)
InChIKeyPGGXJNXKECIRTD-UHFFFAOYSA-N
MW460.48 g/mol
LogP-1.50
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18247901) has the molecular formula C19H32N4O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID18247901
Molecular FormulaC19H32N4O9
Molecular Weight460.48 g/mol
Exact Mass460.22
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C19H32N4O9/c1-5-9(4)15(18(30)22-14(8(2)3)19(31)32)23-17(29)11(7-13(26)27)21-16(28)10(20)6-12(24)25/h8-11,14-15H,5-7,20H2,1-4H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32)
InChIKeyPGGXJNXKECIRTD-UHFFFAOYSA-N
XLogP-1.50
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 5-1.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22653664
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18252958
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]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18266095
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250492
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18247722
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266344
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18250136
3-amino-4-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247894
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18478354
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18484423

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18247901) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is PGGXJNXKECIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O9/c1-5-9(4)15(18(30)22-14(8(2)3)19(31)32)23-17(29)11(7-13(26)27)21-16(28)10(20)6-12(24)25/h8-11,14-15H,5-7,20H2,1-4H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 460.48 g/mol, XLogP of -1.50, 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-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18247901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).