2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C19H34N4O8 — CID 18253278

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C19H34N4O8/c1-6-9(4)14(19(30)31)22-17(28)13(8(2)3)21-18(29)15(10(5)24)23-16(27)11(20)7-12(25)26/h8-11,13-15,24H,6-7,20H2,1-5H3,(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31)
InChIKeyXQYOLHPKLJZGJZ-UHFFFAOYSA-N
MW446.50 g/mol
LogP-1.59
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18253278) has the molecular formula C19H34N4O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID18253278
Molecular FormulaC19H34N4O8
Molecular Weight446.50 g/mol
Exact Mass446.24
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C19H34N4O8/c1-6-9(4)14(19(30)31)22-17(28)13(8(2)3)21-18(29)15(10(5)24)23-16(27)11(20)7-12(25)26/h8-11,13-15,24H,6-7,20H2,1-5H3,(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31)
InChIKeyXQYOLHPKLJZGJZ-UHFFFAOYSA-N
XLogP-1.59
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 5-1.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic 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-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250433
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254422
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18252958
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22658787
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18247632
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18252998
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250432
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18224161
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18247901
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22653664

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 18253278) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XQYOLHPKLJZGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O8/c1-6-9(4)14(19(30)31)22-17(28)13(8(2)3)21-18(29)15(10(5)24)23-16(27)11(20)7-12(25)26/h8-11,13-15,24H,6-7,20H2,1-5H3,(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 446.50 g/mol, XLogP of -1.59, 13 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-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18253278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).