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

C14H23N3O8 — CID 118536065

IUPAC2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
SMILESO=C(O)CN1CCOC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C14H23N3O8/c18-11(19)7-15-1-2-16(8-12(20)21)5-6-25-14(24)10-17(4-3-15)9-13(22)23/h1-10H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyAFPNJDPAAXDKBR-UHFFFAOYSA-N
MW361.35 g/mol
LogP-2.30
Rot. Bonds6

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

2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid (PubChem CID 118536065) has the molecular formula C14H23N3O8 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
PubChem CID118536065
Molecular FormulaC14H23N3O8
Molecular Weight361.35 g/mol
Exact Mass361.15
IUPAC Name2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
SMILESO=C(O)CN1CCOC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C14H23N3O8/c18-11(19)7-15-1-2-16(8-12(20)21)5-6-25-14(24)10-17(4-3-15)9-13(22)23/h1-10H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyAFPNJDPAAXDKBR-UHFFFAOYSA-N
XLogP-2.30
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 16686094
CID 16686094
2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid
CID 71344677
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
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
2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
CID 55263568
2-(4-cyclopropyl-3-oxopiperazin-1-yl)acetic acid
CID 55263569
2-(3-oxopiperidin-1-yl)acetic acid
CID 13171985
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid
CID 102522219
CID 157263533
CID 157263533
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid (CID 118536065) is 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid is O=C(O)CN1CCOC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
The InChIKey is AFPNJDPAAXDKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O8/c18-11(19)7-15-1-2-16(8-12(20)21)5-6-25-14(24)10-17(4-3-15)9-13(22)23/h1-10H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid has a molecular weight of 361.35 g/mol, XLogP of -2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid is sourced from PubChem (CID 118536065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).