2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid

C30H42N2O10 — CID 67702806

IUPAC2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid
SMILESCOCOc1ccccc1CN(CCN(CC(=O)OC(OC(C)=O)C(C)C)Cc1ccccc1OCOC)CC(=O)O
InChIInChI=1S/C30H42N2O10/c1-22(2)30(41-23(3)33)42-29(36)19-32(17-25-11-7-9-13-27(25)40-21-38-5)15-14-31(18-28(34)35)16-24-10-6-8-12-26(24)39-20-37-4/h6-13,22,30H,14-21H2,1-5H3,(H,34,35)
InChIKeyKZCRYDACFBRISE-UHFFFAOYSA-N
MW590.67 g/mol
LogP3.13
Rot. Bonds20

About 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid

2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid (PubChem CID 67702806) has the molecular formula C30H42N2O10 and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid
PubChem CID67702806
Molecular FormulaC30H42N2O10
Molecular Weight590.67 g/mol
Exact Mass590.28
IUPAC Name2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid
SMILESCOCOc1ccccc1CN(CCN(CC(=O)OC(OC(C)=O)C(C)C)Cc1ccccc1OCOC)CC(=O)O
InChIInChI=1S/C30H42N2O10/c1-22(2)30(41-23(3)33)42-29(36)19-32(17-25-11-7-9-13-27(25)40-21-38-5)15-14-31(18-28(34)35)16-24-10-6-8-12-26(24)39-20-37-4/h6-13,22,30H,14-21H2,1-5H3,(H,34,35)
InChIKeyKZCRYDACFBRISE-UHFFFAOYSA-N
XLogP3.13
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(methoxymethoxy)phenyl]methyl-[2-[[[2-(methoxymethoxy)phenyl]methyl-methylcarbamoyl]-methylamino]ethyl]amino]acetic acid
CID 67702801
2-[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39366056
2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 67702803
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 107426429
3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
CID 55122799
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
2-[(2-amino-2-oxoethyl)-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440320
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid (CID 67702806) is 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid is COCOc1ccccc1CN(CCN(CC(=O)OC(OC(C)=O)C(C)C)Cc1ccccc1OCOC)CC(=O)O.
What is the InChIKey of 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid?
The InChIKey is KZCRYDACFBRISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O10/c1-22(2)30(41-23(3)33)42-29(36)19-32(17-25-11-7-9-13-27(25)40-21-38-5)15-14-31(18-28(34)35)16-24-10-6-8-12-26(24)39-20-37-4/h6-13,22,30H,14-21H2,1-5H3,(H,34,35).
What are the key properties of 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid?
2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid has a molecular weight of 590.67 g/mol, XLogP of 3.13, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1-acetyloxy-2-methylpropoxy)-2-oxoethyl]-[[2-(methoxymethoxy)phenyl]methyl]amino]ethyl-[[2-(methoxymethoxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 67702806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).