3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C16H26N4O9 — CID 18501869

IUPAC3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C16H26N4O9/c1-3-7(2)13(17)16(29)20-9(5-11(23)24)15(28)19-8(4-10(21)22)14(27)18-6-12(25)26/h7-9,13H,3-6,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,29)(H,21,22)(H,23,24)(H,25,26)
InChIKeyLFUNMWVLHBFYLT-UHFFFAOYSA-N
MW418.40 g/mol
LogP-2.52
Rot. Bonds13

About 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18501869) has the molecular formula C16H26N4O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID18501869
Molecular FormulaC16H26N4O9
Molecular Weight418.40 g/mol
Exact Mass418.17
IUPAC Name3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C16H26N4O9/c1-3-7(2)13(17)16(29)20-9(5-11(23)24)15(28)19-8(4-10(21)22)14(27)18-6-12(25)26/h7-9,13H,3-6,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,29)(H,21,22)(H,23,24)(H,25,26)
InChIKeyLFUNMWVLHBFYLT-UHFFFAOYSA-N
XLogP-2.52
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18297703
3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295867
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18501589
3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18501942
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18293936
4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18295508
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293618
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18500909
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18501961

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18501869) is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is LFUNMWVLHBFYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O9/c1-3-7(2)13(17)16(29)20-9(5-11(23)24)15(28)19-8(4-10(21)22)14(27)18-6-12(25)26/h7-9,13H,3-6,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,29)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 418.40 g/mol, XLogP of -2.52, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18501869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).