2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid

C16H29N3O6 — CID 164874664

IUPAC2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
SMILESCC(=O)CCN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H29N3O6/c1-14(20)2-3-17-4-5-18(12-15(21)22)6-7-19(13-16(23)24)9-11-25-10-8-17/h2-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyLVTAFVXLWJFTRB-UHFFFAOYSA-N
MW359.42 g/mol
LogP-0.93
Rot. Bonds7

About 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid

2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid (PubChem CID 164874664) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
PubChem CID164874664
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
SMILESCC(=O)CCN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H29N3O6/c1-14(20)2-3-17-4-5-18(12-15(21)22)6-7-19(13-16(23)24)9-11-25-10-8-17/h2-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyLVTAFVXLWJFTRB-UHFFFAOYSA-N
XLogP-0.93
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid with MolForge

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Related Compounds

3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43396296
4-(4-ethylpiperazin-1-yl)butan-2-one
CID 20802873
3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride
CID 134690671
3-morpholin-4-yl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 71318447
3-morpholin-4-ylpropanoyl chloride
CID 18967893
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 122463672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid (CID 164874664) is 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid is CC(=O)CCN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
The InChIKey is LVTAFVXLWJFTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-14(20)2-3-17-4-5-18(12-15(21)22)6-7-19(13-16(23)24)9-11-25-10-8-17/h2-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid has a molecular weight of 359.42 g/mol, XLogP of -0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid is sourced from PubChem (CID 164874664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).