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

C14H24N4O8 — CID 18238989

IUPAC3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C14H24N4O8/c1-5(15)11(22)18-10(7(3)19)13(24)17-8(4-9(20)21)12(23)16-6(2)14(25)26/h5-8,10,19H,4,15H2,1-3H3,(H,16,23)(H,17,24)(H,18,22)(H,20,21)(H,25,26)
InChIKeyDEMGHWIXJOKZSX-UHFFFAOYSA-N
MW376.37 g/mol
LogP-3.25
Rot. Bonds10

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

3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18238989) has the molecular formula C14H24N4O8 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18238989
Molecular FormulaC14H24N4O8
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Name3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C14H24N4O8/c1-5(15)11(22)18-10(7(3)19)13(24)17-8(4-9(20)21)12(23)16-6(2)14(25)26/h5-8,10,19H,4,15H2,1-3H3,(H,16,23)(H,17,24)(H,18,22)(H,20,21)(H,25,26)
InChIKeyDEMGHWIXJOKZSX-UHFFFAOYSA-N
XLogP-3.25
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 5-3.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

3-(2-aminopropanoylamino)-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234094
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502122
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18491096
4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478285
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18239309
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252989
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941602
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18743576
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18743575
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18239152
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18239251

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18238989) is 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)C(C)O.
What is the InChIKey of 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is DEMGHWIXJOKZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O8/c1-5(15)11(22)18-10(7(3)19)13(24)17-8(4-9(20)21)12(23)16-6(2)14(25)26/h5-8,10,19H,4,15H2,1-3H3,(H,16,23)(H,17,24)(H,18,22)(H,20,21)(H,25,26).
What are the key properties of 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 376.37 g/mol, XLogP of -3.25, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18238989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).