3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C13H22N4O8 — CID 18249617

IUPAC3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C13H22N4O8/c1-5(13(24)25)16-12(23)10(6(2)18)17-8(19)4-15-11(22)7(14)3-9(20)21/h5-7,10,18H,3-4,14H2,1-2H3,(H,15,22)(H,16,23)(H,17,19)(H,20,21)(H,24,25)
InChIKeyJDSSCXKONPZFSX-UHFFFAOYSA-N
MW362.34 g/mol
LogP-3.64
Rot. Bonds10

About 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249617) has the molecular formula C13H22N4O8 and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18249617
Molecular FormulaC13H22N4O8
Molecular Weight362.34 g/mol
Exact Mass362.14
IUPAC Name3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C13H22N4O8/c1-5(13(24)25)16-12(23)10(6(2)18)17-8(19)4-15-11(22)7(14)3-9(20)21/h5-7,10,18H,3-4,14H2,1-2H3,(H,15,22)(H,16,23)(H,17,19)(H,20,21)(H,24,25)
InChIKeyJDSSCXKONPZFSX-UHFFFAOYSA-N
XLogP-3.64
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 5-3.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 134824755
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid
CID 18300872
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
4-amino-5-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265568
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249354
2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18221143
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
CID 18253040
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300888
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18301052
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252989
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22705243
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18300875

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249617) is 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(NC(=O)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(C)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is JDSSCXKONPZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O8/c1-5(13(24)25)16-12(23)10(6(2)18)17-8(19)4-15-11(22)7(14)3-9(20)21/h5-7,10,18H,3-4,14H2,1-2H3,(H,15,22)(H,16,23)(H,17,19)(H,20,21)(H,24,25).
What are the key properties of 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 362.34 g/mol, XLogP of -3.64, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).