2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C16H29N5O7 — CID 19838412

IUPAC2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H29N5O7/c17-13(22)9-18-1-3-19(10-14(23)24)5-7-21(12-16(27)28)8-6-20(4-2-18)11-15(25)26/h1-12H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyNVWZNGKTZGUCPT-UHFFFAOYSA-N
MW403.44 g/mol
LogP-3.05
Rot. Bonds8

About 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19838412) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID19838412
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H29N5O7/c17-13(22)9-18-1-3-19(10-14(23)24)5-7-21(12-16(27)28)8-6-20(4-2-18)11-15(25)26/h1-12H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyNVWZNGKTZGUCPT-UHFFFAOYSA-N
XLogP-3.05
TPSA167.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-3.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 19838412) is 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NVWZNGKTZGUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c17-13(22)9-18-1-3-19(10-14(23)24)5-7-21(12-16(27)28)8-6-20(4-2-18)11-15(25)26/h1-12H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 403.44 g/mol, XLogP of -3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19838412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).