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

C17H30N4O9 — CID 18254422

IUPAC3-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
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C17H30N4O9/c1-6(2)11(19-14(26)9(18)5-10(24)25)15(27)20-12(7(3)22)16(28)21-13(8(4)23)17(29)30/h6-9,11-13,22-23H,5,18H2,1-4H3,(H,19,26)(H,20,27)(H,21,28)(H,24,25)(H,29,30)
InChIKeySIBSCXKKDAEMJN-UHFFFAOYSA-N
MW434.45 g/mol
LogP-3.26
Rot. Bonds12

About 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

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 (PubChem CID 18254422) has the molecular formula C17H30N4O9 and a molecular weight of 434.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID18254422
Molecular FormulaC17H30N4O9
Molecular Weight434.45 g/mol
Exact Mass434.20
IUPAC Name3-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
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C17H30N4O9/c1-6(2)11(19-14(26)9(18)5-10(24)25)15(27)20-12(7(3)22)16(28)21-13(8(4)23)17(29)30/h6-9,11-13,22-23H,5,18H2,1-4H3,(H,19,26)(H,20,27)(H,21,28)(H,24,25)(H,29,30)
InChIKeySIBSCXKKDAEMJN-UHFFFAOYSA-N
XLogP-3.26
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 5-3.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18253278
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
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18248439
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18253212
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18743898
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18220129
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250830
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 22658838
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18224109
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 18253028
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 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?
The InChIKey is SIBSCXKKDAEMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O9/c1-6(2)11(19-14(26)9(18)5-10(24)25)15(27)20-12(7(3)22)16(28)21-13(8(4)23)17(29)30/h6-9,11-13,22-23H,5,18H2,1-4H3,(H,19,26)(H,20,27)(H,21,28)(H,24,25)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 434.45 g/mol, XLogP of -3.26, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18254422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).