2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid

C26H34N2O7S — CID 70100738

IUPAC2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCNS(=O)(=O)CC1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H34N2O7S/c1-26(2)15-20(18-36(32,33)27-13-7-10-24(29)28(3)16-25(30)31)22-14-21(11-12-23(22)35-26)34-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,27H,7,10,13,15-18H2,1-3H3,(H,30,31)
InChIKeyJTMSIYHMJYYBTG-UHFFFAOYSA-N
MW518.63 g/mol
LogP3.15
Rot. Bonds12

About 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid

2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid (PubChem CID 70100738) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid
PubChem CID70100738
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCNS(=O)(=O)CC1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H34N2O7S/c1-26(2)15-20(18-36(32,33)27-13-7-10-24(29)28(3)16-25(30)31)22-14-21(11-12-23(22)35-26)34-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,27H,7,10,13,15-18H2,1-3H3,(H,30,31)
InChIKeyJTMSIYHMJYYBTG-UHFFFAOYSA-N
XLogP3.15
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]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

ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate
CID 139799639
methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate
CID 59941055
3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate
CID 152765106
N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
CID 19593330
5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 21264515
2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid
CID 110155453
2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 19840576
N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245593
4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
CID 59941134
3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid
CID 155989398
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
N-[2,2-dimethyl-6-(pyridin-3-ylmethoxy)-3,4-dihydrochromen-4-yl]-N-propylethanesulfonamide
CID 59941052

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid?
The IUPAC name of 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid (CID 70100738) is 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCCNS(=O)(=O)CC1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid?
The InChIKey is JTMSIYHMJYYBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-26(2)15-20(18-36(32,33)27-13-7-10-24(29)28(3)16-25(30)31)22-14-21(11-12-23(22)35-26)34-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,27H,7,10,13,15-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid?
2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid has a molecular weight of 518.63 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid is sourced from PubChem (CID 70100738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).