2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid

C15H26N4O8 — CID 18745102

IUPAC2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8/c1-6(18-14(25)11(16)8(3)20)12(23)17-7(2)13(24)19-9(15(26)27)4-5-10(21)22/h6-9,11,20H,4-5,16H2,1-3H3,(H,17,23)(H,18,25)(H,19,24)(H,21,22)(H,26,27)
InChIKeyHLYRSWQIIWXYAC-UHFFFAOYSA-N
MW390.39 g/mol
LogP-2.86
Rot. Bonds11

About 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid

2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid (PubChem CID 18745102) has the molecular formula C15H26N4O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
PubChem CID18745102
Molecular FormulaC15H26N4O8
Molecular Weight390.39 g/mol
Exact Mass390.18
IUPAC Name2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8/c1-6(18-14(25)11(16)8(3)20)12(23)17-7(2)13(24)19-9(15(26)27)4-5-10(21)22/h6-9,11,20H,4-5,16H2,1-3H3,(H,17,23)(H,18,25)(H,19,24)(H,21,22)(H,26,27)
InChIKeyHLYRSWQIIWXYAC-UHFFFAOYSA-N
XLogP-2.86
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 5-2.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18745301
4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18745212
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]-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]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18747417
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18224284
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934
6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18749600
6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18224280
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 11247800
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18747195

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid (CID 18745102) is 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid is CC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid?
The InChIKey is HLYRSWQIIWXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O8/c1-6(18-14(25)11(16)8(3)20)12(23)17-7(2)13(24)19-9(15(26)27)4-5-10(21)22/h6-9,11,20H,4-5,16H2,1-3H3,(H,17,23)(H,18,25)(H,19,24)(H,21,22)(H,26,27).
What are the key properties of 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid?
2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid has a molecular weight of 390.39 g/mol, XLogP of -2.86, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18745102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).