2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H38N4O6 — CID 118027495

IUPAC2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C1CN(CC(=O)O)CCN(CC(=O)O)CCN(C(C)C)CCN1CC(=O)O
InChIInChI=1S/C20H38N4O6/c1-15(2)17-11-22(13-19(27)28)6-5-21(12-18(25)26)7-8-23(16(3)4)9-10-24(17)14-20(29)30/h15-17H,5-14H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyCLEJOZSQTPXGBX-UHFFFAOYSA-N
MW430.55 g/mol
LogP-0.11
Rot. Bonds8

About 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 118027495) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID118027495
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC Name2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C1CN(CC(=O)O)CCN(CC(=O)O)CCN(C(C)C)CCN1CC(=O)O
InChIInChI=1S/C20H38N4O6/c1-15(2)17-11-22(13-19(27)28)6-5-21(12-18(25)26)7-8-23(16(3)4)9-10-24(17)14-20(29)30/h15-17H,5-14H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyCLEJOZSQTPXGBX-UHFFFAOYSA-N
XLogP-0.11
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 118027495) is 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)C1CN(CC(=O)O)CCN(CC(=O)O)CCN(C(C)C)CCN1CC(=O)O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CLEJOZSQTPXGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-15(2)17-11-22(13-19(27)28)6-5-21(12-18(25)26)7-8-23(16(3)4)9-10-24(17)14-20(29)30/h15-17H,5-14H2,1-4H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 430.55 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 118027495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).