2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid

C20H37N3O9 — CID 140600194

IUPAC2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)N1CCCCN(C(CCO)C(=O)O)CCN(C(CCO)C(=O)O)CC1
InChIInChI=1S/C20H37N3O9/c24-12-3-15(18(27)28)21-6-1-2-7-22(16(4-13-25)19(29)30)9-11-23(10-8-21)17(5-14-26)20(31)32/h15-17,24-26H,1-14H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyLCFSSAQDNGPTOS-UHFFFAOYSA-N
MW463.53 g/mol
LogP-1.81
Rot. Bonds12

About 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid

2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid (PubChem CID 140600194) has the molecular formula C20H37N3O9 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
PubChem CID140600194
Molecular FormulaC20H37N3O9
Molecular Weight463.53 g/mol
Exact Mass463.25
IUPAC Name2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)N1CCCCN(C(CCO)C(=O)O)CCN(C(CCO)C(=O)O)CC1
InChIInChI=1S/C20H37N3O9/c24-12-3-15(18(27)28)21-6-1-2-7-22(16(4-13-25)19(29)30)9-11-23(10-8-21)17(5-14-26)20(31)32/h15-17,24-26H,1-14H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyLCFSSAQDNGPTOS-UHFFFAOYSA-N
XLogP-1.81
TPSA182.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid with MolForge

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Related Compounds

2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
CID 10904172
2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
CID 175945589
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-(azepan-1-yl)pentanoic acid
CID 43866463
methyl 4-hydroxy-2-piperidin-1-ylbutanoate
CID 105453618
2-piperidin-1-ylheptanoic acid
CID 43803843
2-(azocan-1-yl)butanoic acid
CID 43808973
5-methylsulfanyl-2-piperidin-1-ylpentanoic acid
CID 103090125
2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 58731525
2-pyrrolidin-1-ylhex-4-ynoic acid
CID 142014835
4-methyl-2-piperidin-1-ylpentanoic acid;hydrobromide
CID 70074809
(2R,4S)-2-amino-4-piperidin-1-ylpentanedioic acid
CID 23631709

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid?
The IUPAC name of 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid (CID 140600194) is 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid is O=C(O)C(CCO)N1CCCCN(C(CCO)C(=O)O)CCN(C(CCO)C(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid?
The InChIKey is LCFSSAQDNGPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O9/c24-12-3-15(18(27)28)21-6-1-2-7-22(16(4-13-25)19(29)30)9-11-23(10-8-21)17(5-14-26)20(31)32/h15-17,24-26H,1-14H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid?
2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid has a molecular weight of 463.53 g/mol, XLogP of -1.81, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 140600194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).