3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C13H22N4O8 — CID 18491096

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

About 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18491096) has the molecular formula C13H22N4O8 and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18491096
Molecular FormulaC13H22N4O8
Molecular Weight362.34 g/mol
Exact Mass362.14
IUPAC Name3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)CN)C(C)O)C(=O)O
InChIInChI=1S/C13H22N4O8/c1-5(13(24)25)15-11(22)7(3-9(20)21)16-12(23)10(6(2)18)17-8(19)4-14/h5-7,10,18H,3-4,14H2,1-2H3,(H,15,22)(H,16,23)(H,17,19)(H,20,21)(H,24,25)
InChIKeyKETLVLSFLDCMCC-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

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18221143
3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18488345
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-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18490959
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18491103
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18491369
3-[(2-aminoacetyl)amino]-4-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486116
4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18491138
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18486262
2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18491040
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502122

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18491096) is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)CN)C(C)O)C(=O)O.
What is the InChIKey of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is KETLVLSFLDCMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O8/c1-5(13(24)25)15-11(22)7(3-9(20)21)16-12(23)10(6(2)18)17-8(19)4-14/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-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-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-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18491096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).