(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid

C23H40N4O5 — CID 172852564

IUPAC(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
SMILESCCOCCOCCOc1ccc(C[C@H](C(=O)O)N2CCNCCNCCNCC2)cc1
InChIInChI=1S/C23H40N4O5/c1-2-30-15-16-31-17-18-32-21-5-3-20(4-6-21)19-22(23(28)29)27-13-11-25-9-7-24-8-10-26-12-14-27/h3-6,22,24-26H,2,7-19H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyYGMDEKOZQPRHKV-JOCHJYFZSA-N
MW452.60 g/mol
LogP0.20
Rot. Bonds12

About (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid

(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid (PubChem CID 172852564) has the molecular formula C23H40N4O5 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
PubChem CID172852564
Molecular FormulaC23H40N4O5
Molecular Weight452.60 g/mol
Exact Mass452.30
IUPAC Name(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
SMILESCCOCCOCCOc1ccc(C[C@H](C(=O)O)N2CCNCCNCCNCC2)cc1
InChIInChI=1S/C23H40N4O5/c1-2-30-15-16-31-17-18-32-21-5-3-20(4-6-21)19-22(23(28)29)27-13-11-25-9-7-24-8-10-26-12-14-27/h3-6,22,24-26H,2,7-19H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyYGMDEKOZQPRHKV-JOCHJYFZSA-N
XLogP0.20
TPSA104.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
CID 170648024
2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid
CID 174273259
2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)
CID 174216464
(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
CID 174172187
(2R)-2-[10-[(1S)-1-carboxy-2-hydroxyethyl]-4,7-bis[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;gadolinium
CID 171606170
(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 170648038
(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244
methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 165125444
3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 171065606
(2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)
CID 175792909
3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 174275582
(2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 175792986

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The IUPAC name of (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid (CID 172852564) is (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The canonical SMILES for (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid is CCOCCOCCOc1ccc(C[C@H](C(=O)O)N2CCNCCNCCNCC2)cc1.
What is the InChIKey of (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The InChIKey is YGMDEKOZQPRHKV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H40N4O5/c1-2-30-15-16-31-17-18-32-21-5-3-20(4-6-21)19-22(23(28)29)27-13-11-25-9-7-24-8-10-26-12-14-27/h3-6,22,24-26H,2,7-19H2,1H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid has a molecular weight of 452.60 g/mol, XLogP of 0.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid is sourced from PubChem (CID 172852564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).