3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid

C14H22N2O8 — CID 123681464

IUPAC3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)C1CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C14H22N2O8/c17-11(18)3-9(4-12(19)20)10-5-15(7-13(21)22)1-2-16(6-10)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyBHTPPRILSULGOU-UHFFFAOYSA-N
MW346.34 g/mol
LogP-1.04
Rot. Bonds9

About 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid

3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid (PubChem CID 123681464) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid
PubChem CID123681464
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)C1CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C14H22N2O8/c17-11(18)3-9(4-12(19)20)10-5-15(7-13(21)22)1-2-16(6-10)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyBHTPPRILSULGOU-UHFFFAOYSA-N
XLogP-1.04
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid?
The IUPAC name of 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid (CID 123681464) is 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid.
What is the SMILES notation for 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid?
The canonical SMILES for 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid is O=C(O)CC(CC(=O)O)C1CN(CC(=O)O)CCN(CC(=O)O)C1.
What is the InChIKey of 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid?
The InChIKey is BHTPPRILSULGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8/c17-11(18)3-9(4-12(19)20)10-5-15(7-13(21)22)1-2-16(6-10)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid?
3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid has a molecular weight of 346.34 g/mol, XLogP of -1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]pentanedioic acid is sourced from PubChem (CID 123681464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).