4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

C15H26N4O9 — CID 18745212

IUPAC4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H26N4O9/c1-6(17-14(26)11(16)7(2)21)12(24)18-8(3-4-10(22)23)13(25)19-9(5-20)15(27)28/h6-9,11,20-21H,3-5,16H2,1-2H3,(H,17,26)(H,18,24)(H,19,25)(H,22,23)(H,27,28)
InChIKeyWZUSEGJJDHKIHY-UHFFFAOYSA-N
MW406.39 g/mol
LogP-3.89
Rot. Bonds12

About 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 18745212) has the molecular formula C15H26N4O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
PubChem CID18745212
Molecular FormulaC15H26N4O9
Molecular Weight406.39 g/mol
Exact Mass406.17
IUPAC Name4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H26N4O9/c1-6(17-14(26)11(16)7(2)21)12(24)18-8(3-4-10(22)23)13(25)19-9(5-20)15(27)28/h6-9,11,20-21H,3-5,16H2,1-2H3,(H,17,26)(H,18,24)(H,19,25)(H,22,23)(H,27,28)
InChIKeyWZUSEGJJDHKIHY-UHFFFAOYSA-N
XLogP-3.89
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-3.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18224284
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18747397
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 10129632
2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
CID 18745102
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18747307
4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18749604
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18747627
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18745301
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18748807
(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 175735307
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 18745212) is 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is CC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The InChIKey is WZUSEGJJDHKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O9/c1-6(17-14(26)11(16)7(2)21)12(24)18-8(3-4-10(22)23)13(25)19-9(5-20)15(27)28/h6-9,11,20-21H,3-5,16H2,1-2H3,(H,17,26)(H,18,24)(H,19,25)(H,22,23)(H,27,28).
What are the key properties of 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 406.39 g/mol, XLogP of -3.89, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18745212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).