2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

C18H33N5O8 — CID 22703579

IUPAC2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C18H33N5O8/c1-7(2)5-10(19)15(27)21-11(6-12(20)26)16(28)22-13(8(3)24)17(29)23-14(9(4)25)18(30)31/h7-11,13-14,24-25H,5-6,19H2,1-4H3,(H2,20,26)(H,21,27)(H,22,28)(H,23,29)(H,30,31)
InChIKeySWKLJYLUDAOQRA-UHFFFAOYSA-N
MW447.49 g/mol
LogP-3.46
Rot. Bonds13

About 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22703579) has the molecular formula C18H33N5O8 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID22703579
Molecular FormulaC18H33N5O8
Molecular Weight447.49 g/mol
Exact Mass447.23
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C18H33N5O8/c1-7(2)5-10(19)15(27)21-11(6-12(20)26)16(28)22-13(8(3)24)17(29)23-14(9(4)25)18(30)31/h7-11,13-14,24-25H,5-6,19H2,1-4H3,(H2,20,26)(H,21,27)(H,22,28)(H,23,29)(H,30,31)
InChIKeySWKLJYLUDAOQRA-UHFFFAOYSA-N
XLogP-3.46
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 5-3.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18300391
4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18222257
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22658509
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 10187327
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22658669
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
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
(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 145454266
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 22703579) is 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is SWKLJYLUDAOQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O8/c1-7(2)5-10(19)15(27)21-11(6-12(20)26)16(28)22-13(8(3)24)17(29)23-14(9(4)25)18(30)31/h7-11,13-14,24-25H,5-6,19H2,1-4H3,(H2,20,26)(H,21,27)(H,22,28)(H,23,29)(H,30,31).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 447.49 g/mol, XLogP of -3.46, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22703579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).