2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid

C14H28N4O6 — CID 57254174

IUPAC2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N1CCNCCNCCN(C(CO)C(=O)O)CC1
InChIInChI=1S/C14H28N4O6/c19-9-11(13(21)22)17-5-3-15-1-2-16-4-6-18(8-7-17)12(10-20)14(23)24/h11-12,15-16,19-20H,1-10H2,(H,21,22)(H,23,24)
InChIKeyWREIGIMTGBTPOQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP-3.33
Rot. Bonds6

About 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid

2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid (PubChem CID 57254174) has the molecular formula C14H28N4O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
PubChem CID57254174
Molecular FormulaC14H28N4O6
Molecular Weight348.40 g/mol
Exact Mass348.20
IUPAC Name2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N1CCNCCNCCN(C(CO)C(=O)O)CC1
InChIInChI=1S/C14H28N4O6/c19-9-11(13(21)22)17-5-3-15-1-2-16-4-6-18(8-7-17)12(10-20)14(23)24/h11-12,15-16,19-20H,1-10H2,(H,21,22)(H,23,24)
InChIKeyWREIGIMTGBTPOQ-UHFFFAOYSA-N
XLogP-3.33
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 5-3.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
CID 175945589
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
2-piperazin-1-ylbutanedioic acid;dihydrochloride
CID 68966423
piperazine;2-piperazin-1-ylhexanedioic acid
CID 157149096
2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
CID 174209258
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxypropanoic acid
CID 155059537
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid
CID 90006182
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
4-oxo-4-phenyl-2-piperazin-1-ylbutanoic acid
CID 71676843
3-piperazin-1-ylpentan-2-one
CID 68969032

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?
The IUPAC name of 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid (CID 57254174) is 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid is O=C(O)C(CO)N1CCNCCNCCN(C(CO)C(=O)O)CC1.
What is the InChIKey of 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?
The InChIKey is WREIGIMTGBTPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O6/c19-9-11(13(21)22)17-5-3-15-1-2-16-4-6-18(8-7-17)12(10-20)14(23)24/h11-12,15-16,19-20H,1-10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?
2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid has a molecular weight of 348.40 g/mol, XLogP of -3.33, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 57254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).