3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C13H22N4O8 — CID 18246522

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

About 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18246522) has the molecular formula C13H22N4O8 and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18246522
Molecular FormulaC13H22N4O8
Molecular Weight362.34 g/mol
Exact Mass362.14
IUPAC Name3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H22N4O8/c1-5(16-12(23)7(14)3-9(19)20)10(21)15-6(2)11(22)17-8(4-18)13(24)25/h5-8,18H,3-4,14H2,1-2H3,(H,15,21)(H,16,23)(H,17,22)(H,19,20)(H,24,25)
InChIKeyPSKBIBATFVXFKH-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-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
3-amino-4-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 23058113
2-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 22702472
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246642
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 22702765
(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454334
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22702666
2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 18232597
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22652195
4-amino-2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 22652378

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18246522) is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PSKBIBATFVXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O8/c1-5(16-12(23)7(14)3-9(19)20)10(21)15-6(2)11(22)17-8(4-18)13(24)25/h5-8,18H,3-4,14H2,1-2H3,(H,15,21)(H,16,23)(H,17,22)(H,19,20)(H,24,25).
What are the key properties of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]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-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).