2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid

C13H24N2O6 — CID 10904172

IUPAC2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)N1CCCN(C(CCO)C(=O)O)CC1
InChIInChI=1S/C13H24N2O6/c16-8-2-10(12(18)19)14-4-1-5-15(7-6-14)11(3-9-17)13(20)21/h10-11,16-17H,1-9H2,(H,18,19)(H,20,21)
InChIKeyDUOFQEGNECODPR-UHFFFAOYSA-N
MW304.34 g/mol
LogP-1.33
Rot. Bonds8

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

2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid (PubChem CID 10904172) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
PubChem CID10904172
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)N1CCCN(C(CCO)C(=O)O)CC1
InChIInChI=1S/C13H24N2O6/c16-8-2-10(12(18)19)14-4-1-5-15(7-6-14)11(3-9-17)13(20)21/h10-11,16-17H,1-9H2,(H,18,19)(H,20,21)
InChIKeyDUOFQEGNECODPR-UHFFFAOYSA-N
XLogP-1.33
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid?
The IUPAC name of 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid (CID 10904172) is 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid is O=C(O)C(CCO)N1CCCN(C(CCO)C(=O)O)CC1.
What is the InChIKey of 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid?
The InChIKey is DUOFQEGNECODPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O6/c16-8-2-10(12(18)19)14-4-1-5-15(7-6-14)11(3-9-17)13(20)21/h10-11,16-17H,1-9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid?
2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid has a molecular weight of 304.34 g/mol, XLogP of -1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 10904172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).