(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

C19H34N4O8 — CID 171599562

IUPAC(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESCC(C)[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H34N4O8/c1-14(2)18(19(30)31)23-9-7-21(12-16(26)27)5-3-20(11-15(24)25)4-6-22(8-10-23)13-17(28)29/h14,18H,3-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t18-/m1/s1
InChIKeyBHIFPGPOHFPPCR-GOSISDBHSA-N
MW446.50 g/mol
LogP-1.43
Rot. Bonds9

About (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (PubChem CID 171599562) has the molecular formula C19H34N4O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
PubChem CID171599562
Molecular FormulaC19H34N4O8
Molecular Weight446.50 g/mol
Exact Mass446.24
IUPAC Name(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESCC(C)[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H34N4O8/c1-14(2)18(19(30)31)23-9-7-21(12-16(26)27)5-3-20(11-15(24)25)4-6-22(8-10-23)13-17(28)29/h14,18H,3-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t18-/m1/s1
InChIKeyBHIFPGPOHFPPCR-GOSISDBHSA-N
XLogP-1.43
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid
CID 22683944
3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid
CID 43585421
2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177168560
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
(2S)-3-methyl-2-piperidin-1-ylbutanoic acid
CID 42304661
(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
CID 42309998
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
CID 164989035
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
3-methyl-2-morpholin-4-ylbutanoic acid
CID 43104020
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (CID 171599562) is (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is CC(C)[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The InChIKey is BHIFPGPOHFPPCR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H34N4O8/c1-14(2)18(19(30)31)23-9-7-21(12-16(26)27)5-3-20(11-15(24)25)4-6-22(8-10-23)13-17(28)29/h14,18H,3-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t18-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid has a molecular weight of 446.50 g/mol, XLogP of -1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is sourced from PubChem (CID 171599562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).