(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C29H31NO3S — CID 134137248

IUPAC(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC3CC3)c2)cc1
InChIInChI=1S/C29H31NO3S/c1-2-4-27(16-29(31)32)26-9-11-28(12-10-26)33-20-24-6-3-5-23(15-24)18-30(17-22-7-8-22)19-25-13-14-34-21-25/h3,5-6,9-15,21-22,27H,7-8,16-20H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyGEDSOSKHDUGLGZ-MHZLTWQESA-N
MW473.64 g/mol
LogP6.32
Rot. Bonds12

About (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134137248) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134137248
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC3CC3)c2)cc1
InChIInChI=1S/C29H31NO3S/c1-2-4-27(16-29(31)32)26-9-11-28(12-10-26)33-20-24-6-3-5-23(15-24)18-30(17-22-7-8-22)19-25-13-14-34-21-25/h3,5-6,9-15,21-22,27H,7-8,16-20H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyGEDSOSKHDUGLGZ-MHZLTWQESA-N
XLogP6.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134137248) is (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC3CC3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is GEDSOSKHDUGLGZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31NO3S/c1-2-4-27(16-29(31)32)26-9-11-28(12-10-26)33-20-24-6-3-5-23(15-24)18-30(17-22-7-8-22)19-25-13-14-34-21-25/h3,5-6,9-15,21-22,27H,7-8,16-20H2,1H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 473.64 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134137248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).