4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid

C15H26N4O9 — CID 170712256

IUPAC4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid
SMILESCNC(C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NCC(=O)O)C(C)O)C(C)O
InChIInChI=1S/C15H26N4O9/c1-6(20)11(16-3)15(28)18-8(4-9(22)23)13(26)19-12(7(2)21)14(27)17-5-10(24)25/h6-8,11-12,16,20-21H,4-5H2,1-3H3,(H,17,27)(H,18,28)(H,19,26)(H,22,23)(H,24,25)
InChIKeyBQRPAVXARMRMDQ-UHFFFAOYSA-N
MW406.39 g/mol
LogP-4.02
Rot. Bonds12

About 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid

4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid (PubChem CID 170712256) has the molecular formula C15H26N4O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid
PubChem CID170712256
Molecular FormulaC15H26N4O9
Molecular Weight406.39 g/mol
Exact Mass406.17
IUPAC Name4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid
SMILESCNC(C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NCC(=O)O)C(C)O)C(C)O
InChIInChI=1S/C15H26N4O9/c1-6(20)11(16-3)15(28)18-8(4-9(22)23)13(26)19-12(7(2)21)14(27)17-5-10(24)25/h6-8,11-12,16,20-21H,4-5H2,1-3H3,(H,17,27)(H,18,28)(H,19,26)(H,22,23)(H,24,25)
InChIKeyBQRPAVXARMRMDQ-UHFFFAOYSA-N
XLogP-4.02
TPSA214.39 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-4.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 175718885
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18491103
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 100953040
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22658785
2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetic acid
CID 10007752
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 22001194
2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 102240889
3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18238989
3-(2-aminopropanoylamino)-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234094
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
CID 22658606

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid (CID 170712256) is 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid is CNC(C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NCC(=O)O)C(C)O)C(C)O.
What is the InChIKey of 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid?
The InChIKey is BQRPAVXARMRMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O9/c1-6(20)11(16-3)15(28)18-8(4-9(22)23)13(26)19-12(7(2)21)14(27)17-5-10(24)25/h6-8,11-12,16,20-21H,4-5H2,1-3H3,(H,17,27)(H,18,28)(H,19,26)(H,22,23)(H,24,25).
What are the key properties of 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid?
4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 406.39 g/mol, XLogP of -4.02, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170712256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).