3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C12H20N4O8 — CID 18491103

IUPAC3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O8/c1-5(17)10(16-7(18)3-13)12(24)15-6(2-8(19)20)11(23)14-4-9(21)22/h5-6,10,17H,2-4,13H2,1H3,(H,14,23)(H,15,24)(H,16,18)(H,19,20)(H,21,22)
InChIKeySPEFUTGIBFPCFE-UHFFFAOYSA-N
MW348.31 g/mol
LogP-4.03
Rot. Bonds10

About 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18491103) has the molecular formula C12H20N4O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID18491103
Molecular FormulaC12H20N4O8
Molecular Weight348.31 g/mol
Exact Mass348.13
IUPAC Name3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O8/c1-5(17)10(16-7(18)3-13)12(24)15-6(2-8(19)20)11(23)14-4-9(21)22/h5-6,10,17H,2-4,13H2,1H3,(H,14,23)(H,15,24)(H,16,18)(H,19,20)(H,21,22)
InChIKeySPEFUTGIBFPCFE-UHFFFAOYSA-N
XLogP-4.03
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 5-4.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18491096
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-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 102240889
4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid
CID 170712256
2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18484799
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 162410189
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18490959
3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486123
2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18221153
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18491369
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18491419

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18491103) is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CC(O)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is SPEFUTGIBFPCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O8/c1-5(17)10(16-7(18)3-13)12(24)15-6(2-8(19)20)11(23)14-4-9(21)22/h5-6,10,17H,2-4,13H2,1H3,(H,14,23)(H,15,24)(H,16,18)(H,19,20)(H,21,22).
What are the key properties of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 348.31 g/mol, XLogP of -4.03, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18491103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).