2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane

C25H45N5O6 — CID 143930421

IUPAC2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane
SMILESCC.CC.Nc1ccc(CC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)NCC(=O)O)cc1
InChIInChI=1S/C21H33N5O6.2C2H6/c22-17-3-1-16(2-4-17)11-18(23-12-19(27)28)13-24-5-7-25(14-20(29)30)9-10-26(8-6-24)15-21(31)32;2*1-2/h1-4,18,23H,5-15,22H2,(H,27,28)(H,29,30)(H,31,32);2*1-2H3
InChIKeyOTZFEOYPHIPXLZ-UHFFFAOYSA-N
MW511.66 g/mol
LogP1.00
Rot. Bonds11

About 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane

2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane (PubChem CID 143930421) has the molecular formula C25H45N5O6 and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane.

Molecular Properties

Compound Name2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane
PubChem CID143930421
Molecular FormulaC25H45N5O6
Molecular Weight511.66 g/mol
Exact Mass511.34
IUPAC Name2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane
SMILESCC.CC.Nc1ccc(CC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)NCC(=O)O)cc1
InChIInChI=1S/C21H33N5O6.2C2H6/c22-17-3-1-16(2-4-17)11-18(23-12-19(27)28)13-24-5-7-25(14-20(29)30)9-10-26(8-6-24)15-21(31)32;2*1-2/h1-4,18,23H,5-15,22H2,(H,27,28)(H,29,30)(H,31,32);2*1-2H3
InChIKeyOTZFEOYPHIPXLZ-UHFFFAOYSA-N
XLogP1.00
TPSA159.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89349171
2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid
CID 143930417
ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene
CID 143073968
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
CID 162773312
2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)
CID 161265865
4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 18913801
2-[4,7-bis(carboxymethyl)-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20707249
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118452726

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane?
The IUPAC name of 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane (CID 143930421) is 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane.
What is the SMILES notation for 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane?
The canonical SMILES for 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane is CC.CC.Nc1ccc(CC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)NCC(=O)O)cc1.
What is the InChIKey of 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane?
The InChIKey is OTZFEOYPHIPXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O6.2C2H6/c22-17-3-1-16(2-4-17)11-18(23-12-19(27)28)13-24-5-7-25(14-20(29)30)9-10-26(8-6-24)15-21(31)32;2*1-2/h1-4,18,23H,5-15,22H2,(H,27,28)(H,29,30)(H,31,32);2*1-2H3.
What are the key properties of 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane?
2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane has a molecular weight of 511.66 g/mol, XLogP of 1.00, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane is sourced from PubChem (CID 143930421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).