2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid

C22H34N4O7 — CID 162773312

IUPAC2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
SMILESNc1ccc(C[C@@H]2CN(CC(=O)O)CCOCCN(CC(=O)O)CCN(CC(=O)O)C2)cc1
InChIInChI=1S/C22H34N4O7/c23-19-3-1-17(2-4-19)11-18-12-25(15-21(29)30)6-5-24(14-20(27)28)7-9-33-10-8-26(13-18)16-22(31)32/h1-4,18H,5-16,23H2,(H,27,28)(H,29,30)(H,31,32)/t18-/m0/s1
InChIKeyMFWBQDSWTYMERV-SFHVURJKSA-N
MW466.54 g/mol
LogP-0.38
Rot. Bonds8

About 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid

2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid (PubChem CID 162773312) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
PubChem CID162773312
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
SMILESNc1ccc(C[C@@H]2CN(CC(=O)O)CCOCCN(CC(=O)O)CCN(CC(=O)O)C2)cc1
InChIInChI=1S/C22H34N4O7/c23-19-3-1-17(2-4-19)11-18-12-25(15-21(29)30)6-5-24(14-20(27)28)7-9-33-10-8-26(13-18)16-22(31)32/h1-4,18H,5-16,23H2,(H,27,28)(H,29,30)(H,31,32)/t18-/m0/s1
InChIKeyMFWBQDSWTYMERV-SFHVURJKSA-N
XLogP-0.38
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-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

2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid
CID 102604213
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 122382577
2-[(6S)-6-benzyl-1,4-oxazepan-4-yl]acetamide
CID 124942878
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
CID 171639897
CID 171639897
2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
CID 126693306
2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89349171
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 101359922
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-morpholin-4-yl-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]ethanone
CID 110102794

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid?
The IUPAC name of 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid (CID 162773312) is 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid.
What is the SMILES notation for 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid?
The canonical SMILES for 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid is Nc1ccc(C[C@@H]2CN(CC(=O)O)CCOCCN(CC(=O)O)CCN(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid?
The InChIKey is MFWBQDSWTYMERV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N4O7/c23-19-3-1-17(2-4-19)11-18-12-25(15-21(29)30)6-5-24(14-20(27)28)7-9-33-10-8-26(13-18)16-22(31)32/h1-4,18H,5-16,23H2,(H,27,28)(H,29,30)(H,31,32)/t18-/m0/s1.
What are the key properties of 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid?
2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid has a molecular weight of 466.54 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid is sourced from PubChem (CID 162773312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).