3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid

C30H37ClN2O3S2 — CID 143905310

IUPAC3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2cccc(CCC(=O)O)c2)c(Cl)s1
InChIInChI=1S/C30H37ClN2O3S2/c1-30(2,17-21-14-22-8-4-5-9-23(22)15-21)32-18-25(34)19-33(3)38-28-16-26(29(31)37-28)24-10-6-7-20(13-24)11-12-27(35)36/h4-10,13,16,21,25,32,34H,11-12,14-15,17-19H2,1-3H3,(H,35,36)/t25-/m1/s1
InChIKeyRFAHZKOVEHGKQM-RUZDIDTESA-N
MW573.22 g/mol
LogP6.56
Rot. Bonds13

About 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid

3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid (PubChem CID 143905310) has the molecular formula C30H37ClN2O3S2 and a molecular weight of 573.22 g/mol. Its IUPAC name is 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid
PubChem CID143905310
Molecular FormulaC30H37ClN2O3S2
Molecular Weight573.22 g/mol
Exact Mass572.19
IUPAC Name3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2cccc(CCC(=O)O)c2)c(Cl)s1
InChIInChI=1S/C30H37ClN2O3S2/c1-30(2,17-21-14-22-8-4-5-9-23(22)15-21)32-18-25(34)19-33(3)38-28-16-26(29(31)37-28)24-10-6-7-20(13-24)11-12-27(35)36/h4-10,13,16,21,25,32,34H,11-12,14-15,17-19H2,1-3H3,(H,35,36)/t25-/m1/s1
InChIKeyRFAHZKOVEHGKQM-RUZDIDTESA-N
XLogP6.56
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.22
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid (CID 143905310) is 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2cccc(CCC(=O)O)c2)c(Cl)s1.
What is the InChIKey of 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid?
The InChIKey is RFAHZKOVEHGKQM-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37ClN2O3S2/c1-30(2,17-21-14-22-8-4-5-9-23(22)15-21)32-18-25(34)19-33(3)38-28-16-26(29(31)37-28)24-10-6-7-20(13-24)11-12-27(35)36/h4-10,13,16,21,25,32,34H,11-12,14-15,17-19H2,1-3H3,(H,35,36)/t25-/m1/s1.
What are the key properties of 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid?
3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid has a molecular weight of 573.22 g/mol, XLogP of 6.56, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 143905310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).