2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid

C20H35N5O9 — CID 15838489

IUPAC2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid
SMILESCCC(C(=O)NCC(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O9/c1-2-15(20(34)21-11-16(26)27)25-9-7-23(13-18(30)31)5-3-22(12-17(28)29)4-6-24(8-10-25)14-19(32)33/h15H,2-14H2,1H3,(H,21,34)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyNZMWZHYVJQZVBT-UHFFFAOYSA-N
MW489.53 g/mol
LogP-2.56
Rot. Bonds11

About 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid

2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid (PubChem CID 15838489) has the molecular formula C20H35N5O9 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid
PubChem CID15838489
Molecular FormulaC20H35N5O9
Molecular Weight489.53 g/mol
Exact Mass489.24
IUPAC Name2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid
SMILESCCC(C(=O)NCC(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O9/c1-2-15(20(34)21-11-16(26)27)25-9-7-23(13-18(30)31)5-3-22(12-17(28)29)4-6-24(8-10-25)14-19(32)33/h15H,2-14H2,1H3,(H,21,34)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyNZMWZHYVJQZVBT-UHFFFAOYSA-N
XLogP-2.56
TPSA191.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 5-2.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid with MolForge

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Related Compounds

2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62901402
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CID 163915951
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 135135196
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[4-(2-acetamidoacetyl)piperazin-1-yl]acetic acid
CID 43521481
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane
CID 142357822
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid?
The IUPAC name of 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid (CID 15838489) is 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid?
The canonical SMILES for 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid is CCC(C(=O)NCC(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid?
The InChIKey is NZMWZHYVJQZVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O9/c1-2-15(20(34)21-11-16(26)27)25-9-7-23(13-18(30)31)5-3-22(12-17(28)29)4-6-24(8-10-25)14-19(32)33/h15H,2-14H2,1H3,(H,21,34)(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid?
2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid has a molecular weight of 489.53 g/mol, XLogP of -2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid is sourced from PubChem (CID 15838489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).