2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid

C31H38N2O3S — CID 143905081

IUPAC2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cccc(-c2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C31H38N2O3S/c1-31(2,19-23-15-24-9-4-5-10-25(24)16-23)32-20-28(34)21-33(3)37-29-13-7-12-27(18-29)26-11-6-8-22(14-26)17-30(35)36/h4-14,18,23,28,32,34H,15-17,19-21H2,1-3H3,(H,35,36)/t28-/m1/s1
InChIKeyMNFWNXPBLWZYES-MUUNZHRXSA-N
MW518.72 g/mol
LogP5.45
Rot. Bonds12

About 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid

2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid (PubChem CID 143905081) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid
PubChem CID143905081
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC Name2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cccc(-c2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C31H38N2O3S/c1-31(2,19-23-15-24-9-4-5-10-25(24)16-23)32-20-28(34)21-33(3)37-29-13-7-12-27(18-29)26-11-6-8-22(14-26)17-30(35)36/h4-14,18,23,28,32,34H,15-17,19-21H2,1-3H3,(H,35,36)/t28-/m1/s1
InChIKeyMNFWNXPBLWZYES-MUUNZHRXSA-N
XLogP5.45
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid (CID 143905081) is 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cccc(-c2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid?
The InChIKey is MNFWNXPBLWZYES-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-31(2,19-23-15-24-9-4-5-10-25(24)16-23)32-20-28(34)21-33(3)37-29-13-7-12-27(18-29)26-11-6-8-22(14-26)17-30(35)36/h4-14,18,23,28,32,34H,15-17,19-21H2,1-3H3,(H,35,36)/t28-/m1/s1.
What are the key properties of 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid?
2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid has a molecular weight of 518.72 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid is sourced from PubChem (CID 143905081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).